tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexyl]carbamate;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;sulfane

C51H74N10O9S7 — CID 159321754

IUPACtert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexyl]carbamate;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;sulfane
SMILESCC(C)(C)OC(=O)NC1CCC(N)CC1.CNC(=O)c1cc(Oc2ccc3nc(NC4CCC(NC(=O)OC(C)(C)C)CC4)sc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(S(C)=O)sc3c2)ccn1.S.S.S.S
InChIInChI=1S/C25H31N5O4S.C15H13N3O3S2.C11H22N2O2.4H2S/c1-25(2,3)34-24(32)29-16-7-5-15(6-8-16)28-23-30-19-10-9-17(14-21(19)35-23)33-18-11-12-27-20(13-18)22(31)26-4;1-16-14(19)12-7-10(5-6-17-12)21-9-3-4-11-13(8-9)22-15(18-11)23(2)20;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;;;;/h9-16H,5-8H2,1-4H3,(H,26,31)(H,28,30)(H,29,32);3-8H,1-2H3,(H,16,19);8-9H,4-7,12H2,1-3H3,(H,13,14);4*1H2
InChIKeyLDVWEZVGAVCBIQ-UHFFFAOYSA-N
MW1195.68 g/mol
LogP9.90
Rot. Bonds11

About tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexyl]carbamate;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;sulfane

tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexyl]carbamate;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;sulfane (PubChem CID 159321754) has the molecular formula C51H74N10O9S7 and a molecular weight of 1195.68 g/mol. Its IUPAC name is tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexyl]carbamate;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;sulfane.

Molecular Properties

Compound Nametert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexyl]carbamate;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;sulfane
PubChem CID159321754
Molecular FormulaC51H74N10O9S7
Molecular Weight1195.68 g/mol
Exact Mass1194.37
IUPAC Nametert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexyl]carbamate;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;sulfane
SMILESCC(C)(C)OC(=O)NC1CCC(N)CC1.CNC(=O)c1cc(Oc2ccc3nc(NC4CCC(NC(=O)OC(C)(C)C)CC4)sc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(S(C)=O)sc3c2)ccn1.S.S.S.S
InChIInChI=1S/C25H31N5O4S.C15H13N3O3S2.C11H22N2O2.4H2S/c1-25(2,3)34-24(32)29-16-7-5-15(6-8-16)28-23-30-19-10-9-17(14-21(19)35-23)33-18-11-12-27-20(13-18)22(31)26-4;1-16-14(19)12-7-10(5-6-17-12)21-9-3-4-11-13(8-9)22-15(18-11)23(2)20;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;;;;/h9-16H,5-8H2,1-4H3,(H,26,31)(H,28,30)(H,29,32);3-8H,1-2H3,(H,16,19);8-9H,4-7,12H2,1-3H3,(H,13,14);4*1H2
InChIKeyLDVWEZVGAVCBIQ-UHFFFAOYSA-N
XLogP9.90
TPSA260.00 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001195.68
LogP ≤ 59.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexyl]carbamate;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexyl]carbamate;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;sulfane?
The IUPAC name of tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexyl]carbamate;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;sulfane (CID 159321754) is tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexyl]carbamate;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;sulfane.
What is the SMILES notation for tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexyl]carbamate;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;sulfane?
The canonical SMILES for tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexyl]carbamate;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;sulfane is CC(C)(C)OC(=O)NC1CCC(N)CC1.CNC(=O)c1cc(Oc2ccc3nc(NC4CCC(NC(=O)OC(C)(C)C)CC4)sc3c2)ccn1.CNC(=O)c1cc(Oc2ccc3nc(S(C)=O)sc3c2)ccn1.S.S.S.S.
What is the InChIKey of tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexyl]carbamate;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;sulfane?
The InChIKey is LDVWEZVGAVCBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S.C15H13N3O3S2.C11H22N2O2.4H2S/c1-25(2,3)34-24(32)29-16-7-5-15(6-8-16)28-23-30-19-10-9-17(14-21(19)35-23)33-18-11-12-27-20(13-18)22(31)26-4;1-16-14(19)12-7-10(5-6-17-12)21-9-3-4-11-13(8-9)22-15(18-11)23(2)20;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;;;;/h9-16H,5-8H2,1-4H3,(H,26,31)(H,28,30)(H,29,32);3-8H,1-2H3,(H,16,19);8-9H,4-7,12H2,1-3H3,(H,13,14);4*1H2.
What are the key properties of tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexyl]carbamate;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;sulfane?
tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexyl]carbamate;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;sulfane has a molecular weight of 1195.68 g/mol, XLogP of 9.90, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexyl]carbamate;N-methyl-4-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)oxy]pyridine-2-carboxamide;sulfane is sourced from PubChem (CID 159321754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).