tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclohexylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;cyclohexyl thiohypochlorite;N-(piperidin-3-ylmethyl)cyclohexanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]cyclohexanesulfonamide;dihydrate;hydrochloride

C76H125Cl3F6N12O12S4 — CID 163414173

About tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclohexylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;cyclohexyl thiohypochlorite;N-(piperidin-3-ylmethyl)cyclohexanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]cyclohexanesulfonamide;dihydrate;hydrochloride

tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclohexylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;cyclohexyl thiohypochlorite;N-(piperidin-3-ylmethyl)cyclohexanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]cyclohexanesulfonamide;dihydrate;hydrochloride (PubChem CID 163414173) has the molecular formula C76H125Cl3F6N12O12S4 and a molecular weight of 1747.52 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclohexylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;cyclohexyl thiohypochlorite;N-(piperidin-3-ylmethyl)cyclohexanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]cyclohexanesulfonamide;dihydrate;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclohexylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;cyclohexyl thiohypochlorite;N-(piperidin-3-ylmethyl)cyclohexanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]cyclohexanesulfonamide;dihydrate;hydrochloride
• PubChem CID: 163414173
• Molecular Formula: C76H125Cl3F6N12O12S4
• Molecular Weight: 1747.52 g/mol
• Exact Mass: 1744.74
• IUPAC Name: tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclohexylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;cyclohexyl thiohypochlorite;N-(piperidin-3-ylmethyl)cyclohexanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]cyclohexanesulfonamide;dihydrate;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCCC(CN)C1.CC(C)(C)OC(=O)N1CCCC(CNS(=O)(=O)C2CCCCC2)C1.Cl.ClSC1CCCCC1.FC(F)(F)c1ccc2ncnc(Cl)c2c1.O.O.O=S(=O)(NCC1CCCN(c2ncnc3ccc(C(F)(F)F)cc23)C1)C1CCCCC1.O=S(=O)(NCC1CCCNC1)C1CCCCC1
• InChI: InChI=1S/C21H27F3N4O2S.C17H32N2O4S.C12H24N2O2S.C11H22N2O2.C9H4ClF3N2.C6H11ClS.ClH.2H2O/c22-21(23,24)16-8-9-19-18(11-16)20(26-14-25-19)28-10-4-5-15(13-28)12-27-31(29,30)17-6-2-1-3-7-17;1-17(2,3)23-16(20)19-11-7-8-14(13-19)12-18-24(21,22)15-9-5-4-6-10-15;15-17(16,12-6-2-1-3-7-12)14-10-11-5-4-8-13-9-11;1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13;10-8-6-3-5(9(11,12)13)1-2-7(6)14-4-15-8;7-8-6-4-2-1-3-5-6;;;/h8-9,11,14-15,17,27H,1-7,10,12-13H2;14-15,18H,4-13H2,1-3H3;11-14H,1-10H2;9H,4-8,12H2,1-3H3;1-4H;6H,1-5H2;1H;2*1H2
• InChIKey: TXUSUCBJHPLVNQ-UHFFFAOYSA-N
• XLogP: 15.11
• TPSA: 353.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1747.52
LogP ≤ 5	15.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclohexylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;cyclohexyl thiohypochlorite;N-(piperidin-3-ylmethyl)cyclohexanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]cyclohexanesulfonamide;dihydrate;hydrochloride?

The IUPAC name of tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclohexylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;cyclohexyl thiohypochlorite;N-(piperidin-3-ylmethyl)cyclohexanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]cyclohexanesulfonamide;dihydrate;hydrochloride (CID 163414173) is tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclohexylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;cyclohexyl thiohypochlorite;N-(piperidin-3-ylmethyl)cyclohexanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]cyclohexanesulfonamide;dihydrate;hydrochloride.

What is the SMILES notation for tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclohexylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;cyclohexyl thiohypochlorite;N-(piperidin-3-ylmethyl)cyclohexanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]cyclohexanesulfonamide;dihydrate;hydrochloride?

The canonical SMILES for tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclohexylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;cyclohexyl thiohypochlorite;N-(piperidin-3-ylmethyl)cyclohexanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]cyclohexanesulfonamide;dihydrate;hydrochloride is CC(C)(C)OC(=O)N1CCCC(CN)C1.CC(C)(C)OC(=O)N1CCCC(CNS(=O)(=O)C2CCCCC2)C1.Cl.ClSC1CCCCC1.FC(F)(F)c1ccc2ncnc(Cl)c2c1.O.O.O=S(=O)(NCC1CCCN(c2ncnc3ccc(C(F)(F)F)cc23)C1)C1CCCCC1.O=S(=O)(NCC1CCCNC1)C1CCCCC1.

What is the InChIKey of tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclohexylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;cyclohexyl thiohypochlorite;N-(piperidin-3-ylmethyl)cyclohexanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]cyclohexanesulfonamide;dihydrate;hydrochloride?

The InChIKey is TXUSUCBJHPLVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O2S.C17H32N2O4S.C12H24N2O2S.C11H22N2O2.C9H4ClF3N2.C6H11ClS.ClH.2H2O/c22-21(23,24)16-8-9-19-18(11-16)20(26-14-25-19)28-10-4-5-15(13-28)12-27-31(29,30)17-6-2-1-3-7-17;1-17(2,3)23-16(20)19-11-7-8-14(13-19)12-18-24(21,22)15-9-5-4-6-10-15;15-17(16,12-6-2-1-3-7-12)14-10-11-5-4-8-13-9-11;1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13;10-8-6-3-5(9(11,12)13)1-2-7(6)14-4-15-8;7-8-6-4-2-1-3-5-6;;;/h8-9,11,14-15,17,27H,1-7,10,12-13H2;14-15,18H,4-13H2,1-3H3;11-14H,1-10H2;9H,4-8,12H2,1-3H3;1-4H;6H,1-5H2;1H;2*1H2.

What are the key properties of tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclohexylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;cyclohexyl thiohypochlorite;N-(piperidin-3-ylmethyl)cyclohexanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]cyclohexanesulfonamide;dihydrate;hydrochloride?

tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclohexylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;cyclohexyl thiohypochlorite;N-(piperidin-3-ylmethyl)cyclohexanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]cyclohexanesulfonamide;dihydrate;hydrochloride has a molecular weight of 1747.52 g/mol, XLogP of 15.11, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclohexylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;cyclohexyl thiohypochlorite;N-(piperidin-3-ylmethyl)cyclohexanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]cyclohexanesulfonamide;dihydrate;hydrochloride is sourced from PubChem (CID 163414173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).