tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclopropylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-methylquinazoline;cyclopropanesulfonyl chloride;methane;N-[[1-(6-methylquinazolin-4-yl)piperidin-3-yl]methyl]cyclopropanesulfonamide;N-(piperidin-3-ylmethyl)cyclopropanesulfonamide;2,2,2-trifluoroacetaldehyde

C67H107Cl2F3N12O13S4 — CID 158696399

IUPACtert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclopropylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-methylquinazoline;cyclopropanesulfonyl chloride;methane;N-[[1-(6-methylquinazolin-4-yl)piperidin-3-yl]methyl]cyclopropanesulfonamide;N-(piperidin-3-ylmethyl)cyclopropanesulfonamide;2,2,2-trifluoroacetaldehyde
SMILESC.CC(C)(C)OC(=O)N1CCCC(CN)C1.CC(C)(C)OC(=O)N1CCCC(CNS(=O)(=O)C2CC2)C1.Cc1ccc2ncnc(Cl)c2c1.Cc1ccc2ncnc(N3CCCC(CNS(=O)(=O)C4CC4)C3)c2c1.O=CC(F)(F)F.O=S(=O)(Cl)C1CC1.O=S(=O)(NCC1CCCNC1)C1CC1
InChIInChI=1S/C18H24N4O2S.C14H26N2O4S.C11H22N2O2.C9H7ClN2.C9H18N2O2S.C3H5ClO2S.C2HF3O.CH4/c1-13-4-7-17-16(9-13)18(20-12-19-17)22-8-2-3-14(11-22)10-21-25(23,24)15-5-6-15;1-14(2,3)20-13(17)16-8-4-5-11(10-16)9-15-21(18,19)12-6-7-12;1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13;1-6-2-3-8-7(4-6)9(10)12-5-11-8;12-14(13,9-3-4-9)11-7-8-2-1-5-10-6-8;4-7(5,6)3-1-2-3;3-2(4,5)1-6;/h4,7,9,12,14-15,21H,2-3,5-6,8,10-11H2,1H3;11-12,15H,4-10H2,1-3H3;9H,4-8,12H2,1-3H3;2-5H,1H3;8-11H,1-7H2;3H,1-2H2;1H;1H4
InChIKeyIGZRYLPJPIYDKM-UHFFFAOYSA-N
MW1544.83 g/mol
LogP10.30
Rot. Bonds15

About tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclopropylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-methylquinazoline;cyclopropanesulfonyl chloride;methane;N-[[1-(6-methylquinazolin-4-yl)piperidin-3-yl]methyl]cyclopropanesulfonamide;N-(piperidin-3-ylmethyl)cyclopropanesulfonamide;2,2,2-trifluoroacetaldehyde

tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclopropylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-methylquinazoline;cyclopropanesulfonyl chloride;methane;N-[[1-(6-methylquinazolin-4-yl)piperidin-3-yl]methyl]cyclopropanesulfonamide;N-(piperidin-3-ylmethyl)cyclopropanesulfonamide;2,2,2-trifluoroacetaldehyde (PubChem CID 158696399) has the molecular formula C67H107Cl2F3N12O13S4 and a molecular weight of 1544.83 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclopropylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-methylquinazoline;cyclopropanesulfonyl chloride;methane;N-[[1-(6-methylquinazolin-4-yl)piperidin-3-yl]methyl]cyclopropanesulfonamide;N-(piperidin-3-ylmethyl)cyclopropanesulfonamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclopropylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-methylquinazoline;cyclopropanesulfonyl chloride;methane;N-[[1-(6-methylquinazolin-4-yl)piperidin-3-yl]methyl]cyclopropanesulfonamide;N-(piperidin-3-ylmethyl)cyclopropanesulfonamide;2,2,2-trifluoroacetaldehyde
PubChem CID158696399
Molecular FormulaC67H107Cl2F3N12O13S4
Molecular Weight1544.83 g/mol
Exact Mass1542.63
IUPAC Nametert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclopropylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-methylquinazoline;cyclopropanesulfonyl chloride;methane;N-[[1-(6-methylquinazolin-4-yl)piperidin-3-yl]methyl]cyclopropanesulfonamide;N-(piperidin-3-ylmethyl)cyclopropanesulfonamide;2,2,2-trifluoroacetaldehyde
SMILESC.CC(C)(C)OC(=O)N1CCCC(CN)C1.CC(C)(C)OC(=O)N1CCCC(CNS(=O)(=O)C2CC2)C1.Cc1ccc2ncnc(Cl)c2c1.Cc1ccc2ncnc(N3CCCC(CNS(=O)(=O)C4CC4)C3)c2c1.O=CC(F)(F)F.O=S(=O)(Cl)C1CC1.O=S(=O)(NCC1CCCNC1)C1CC1
InChIInChI=1S/C18H24N4O2S.C14H26N2O4S.C11H22N2O2.C9H7ClN2.C9H18N2O2S.C3H5ClO2S.C2HF3O.CH4/c1-13-4-7-17-16(9-13)18(20-12-19-17)22-8-2-3-14(11-22)10-21-25(23,24)15-5-6-15;1-14(2,3)20-13(17)16-8-4-5-11(10-16)9-15-21(18,19)12-6-7-12;1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13;1-6-2-3-8-7(4-6)9(10)12-5-11-8;12-14(13,9-3-4-9)11-7-8-2-1-5-10-6-8;4-7(5,6)3-1-2-3;3-2(4,5)1-6;/h4,7,9,12,14-15,21H,2-3,5-6,8,10-11H2,1H3;11-12,15H,4-10H2,1-3H3;9H,4-8,12H2,1-3H3;2-5H,1H3;8-11H,1-7H2;3H,1-2H2;1H;1H4
InChIKeyIGZRYLPJPIYDKM-UHFFFAOYSA-N
XLogP10.30
TPSA341.65 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms101
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001544.83
LogP ≤ 510.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclopropylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-methylquinazoline;cyclopropanesulfonyl chloride;methane;N-[[1-(6-methylquinazolin-4-yl)piperidin-3-yl]methyl]cyclopropanesulfonamide;N-(piperidin-3-ylmethyl)cyclopropanesulfonamide;2,2,2-trifluoroacetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclopropylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-methylquinazoline;cyclopropanesulfonyl chloride;methane;N-[[1-(6-methylquinazolin-4-yl)piperidin-3-yl]methyl]cyclopropanesulfonamide;N-(piperidin-3-ylmethyl)cyclopropanesulfonamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclopropylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-methylquinazoline;cyclopropanesulfonyl chloride;methane;N-[[1-(6-methylquinazolin-4-yl)piperidin-3-yl]methyl]cyclopropanesulfonamide;N-(piperidin-3-ylmethyl)cyclopropanesulfonamide;2,2,2-trifluoroacetaldehyde (CID 158696399) is tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclopropylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-methylquinazoline;cyclopropanesulfonyl chloride;methane;N-[[1-(6-methylquinazolin-4-yl)piperidin-3-yl]methyl]cyclopropanesulfonamide;N-(piperidin-3-ylmethyl)cyclopropanesulfonamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclopropylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-methylquinazoline;cyclopropanesulfonyl chloride;methane;N-[[1-(6-methylquinazolin-4-yl)piperidin-3-yl]methyl]cyclopropanesulfonamide;N-(piperidin-3-ylmethyl)cyclopropanesulfonamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclopropylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-methylquinazoline;cyclopropanesulfonyl chloride;methane;N-[[1-(6-methylquinazolin-4-yl)piperidin-3-yl]methyl]cyclopropanesulfonamide;N-(piperidin-3-ylmethyl)cyclopropanesulfonamide;2,2,2-trifluoroacetaldehyde is C.CC(C)(C)OC(=O)N1CCCC(CN)C1.CC(C)(C)OC(=O)N1CCCC(CNS(=O)(=O)C2CC2)C1.Cc1ccc2ncnc(Cl)c2c1.Cc1ccc2ncnc(N3CCCC(CNS(=O)(=O)C4CC4)C3)c2c1.O=CC(F)(F)F.O=S(=O)(Cl)C1CC1.O=S(=O)(NCC1CCCNC1)C1CC1.
What is the InChIKey of tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclopropylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-methylquinazoline;cyclopropanesulfonyl chloride;methane;N-[[1-(6-methylquinazolin-4-yl)piperidin-3-yl]methyl]cyclopropanesulfonamide;N-(piperidin-3-ylmethyl)cyclopropanesulfonamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is IGZRYLPJPIYDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S.C14H26N2O4S.C11H22N2O2.C9H7ClN2.C9H18N2O2S.C3H5ClO2S.C2HF3O.CH4/c1-13-4-7-17-16(9-13)18(20-12-19-17)22-8-2-3-14(11-22)10-21-25(23,24)15-5-6-15;1-14(2,3)20-13(17)16-8-4-5-11(10-16)9-15-21(18,19)12-6-7-12;1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13;1-6-2-3-8-7(4-6)9(10)12-5-11-8;12-14(13,9-3-4-9)11-7-8-2-1-5-10-6-8;4-7(5,6)3-1-2-3;3-2(4,5)1-6;/h4,7,9,12,14-15,21H,2-3,5-6,8,10-11H2,1H3;11-12,15H,4-10H2,1-3H3;9H,4-8,12H2,1-3H3;2-5H,1H3;8-11H,1-7H2;3H,1-2H2;1H;1H4.
What are the key properties of tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclopropylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-methylquinazoline;cyclopropanesulfonyl chloride;methane;N-[[1-(6-methylquinazolin-4-yl)piperidin-3-yl]methyl]cyclopropanesulfonamide;N-(piperidin-3-ylmethyl)cyclopropanesulfonamide;2,2,2-trifluoroacetaldehyde?
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclopropylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-methylquinazoline;cyclopropanesulfonyl chloride;methane;N-[[1-(6-methylquinazolin-4-yl)piperidin-3-yl]methyl]cyclopropanesulfonamide;N-(piperidin-3-ylmethyl)cyclopropanesulfonamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 1544.83 g/mol, XLogP of 10.30, 15 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclopropylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-methylquinazoline;cyclopropanesulfonyl chloride;methane;N-[[1-(6-methylquinazolin-4-yl)piperidin-3-yl]methyl]cyclopropanesulfonamide;N-(piperidin-3-ylmethyl)cyclopropanesulfonamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158696399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).