N-[3-[4-[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-2-methyl-1,3-thiazol-5-yl]phenyl]methanesulfonamide

C18H22N4O3S2 — CID 68634181

IUPACN-[3-[4-[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-2-methyl-1,3-thiazol-5-yl]phenyl]methanesulfonamide
SMILESCc1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CN)c(-c2cccc(NS(C)(=O)=O)c2)s1
InChIInChI=1S/C18H22N4O3S2/c1-10-20-16(18(23)22-9-12-7-14(12)15(22)8-19)17(26-10)11-4-3-5-13(6-11)21-27(2,24)25/h3-6,12,14-15,21H,7-9,19H2,1-2H3/t12-,14-,15+/m0/s1
InChIKeyJDJHDUVBFRGBTL-AEGPPILISA-N
MW406.53 g/mol
LogP1.91
Rot. Bonds5

About N-[3-[4-[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-2-methyl-1,3-thiazol-5-yl]phenyl]methanesulfonamide

N-[3-[4-[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-2-methyl-1,3-thiazol-5-yl]phenyl]methanesulfonamide (PubChem CID 68634181) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[3-[4-[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-2-methyl-1,3-thiazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-2-methyl-1,3-thiazol-5-yl]phenyl]methanesulfonamide
PubChem CID68634181
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC NameN-[3-[4-[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-2-methyl-1,3-thiazol-5-yl]phenyl]methanesulfonamide
SMILESCc1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CN)c(-c2cccc(NS(C)(=O)=O)c2)s1
InChIInChI=1S/C18H22N4O3S2/c1-10-20-16(18(23)22-9-12-7-14(12)15(22)8-19)17(26-10)11-4-3-5-13(6-11)21-27(2,24)25/h3-6,12,14-15,21H,7-9,19H2,1-2H3/t12-,14-,15+/m0/s1
InChIKeyJDJHDUVBFRGBTL-AEGPPILISA-N
XLogP1.91
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[4-[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-2-methyl-1,3-thiazol-5-yl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-2-methyl-1,3-thiazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-2-methyl-1,3-thiazol-5-yl]phenyl]methanesulfonamide (CID 68634181) is N-[3-[4-[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-2-methyl-1,3-thiazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-2-methyl-1,3-thiazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-2-methyl-1,3-thiazol-5-yl]phenyl]methanesulfonamide is Cc1nc(C(=O)N2C[C@@H]3C[C@@H]3[C@H]2CN)c(-c2cccc(NS(C)(=O)=O)c2)s1.
What is the InChIKey of N-[3-[4-[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-2-methyl-1,3-thiazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is JDJHDUVBFRGBTL-AEGPPILISA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-10-20-16(18(23)22-9-12-7-14(12)15(22)8-19)17(26-10)11-4-3-5-13(6-11)21-27(2,24)25/h3-6,12,14-15,21H,7-9,19H2,1-2H3/t12-,14-,15+/m0/s1.
What are the key properties of N-[3-[4-[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-2-methyl-1,3-thiazol-5-yl]phenyl]methanesulfonamide?
N-[3-[4-[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-2-methyl-1,3-thiazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 406.53 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(1S,2S,5R)-2-(aminomethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-2-methyl-1,3-thiazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 68634181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).