[(1S,6R,7S)-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid

C12H17N3O2S — CID 170430470

IUPAC[(1S,6R,7S)-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid
SMILESCc1csc([C@@]2(CNC(=O)O)[C@@H]3CCNC[C@@H]32)n1
InChIInChI=1S/C12H17N3O2S/c1-7-5-18-10(15-7)12(6-14-11(16)17)8-2-3-13-4-9(8)12/h5,8-9,13-14H,2-4,6H2,1H3,(H,16,17)/t8-,9+,12+/m1/s1
InChIKeyFOZLICXHTSVJDS-PTRXPTGYSA-N
MW267.35 g/mol
LogP1.20
Rot. Bonds3

About [(1S,6R,7S)-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid

[(1S,6R,7S)-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid (PubChem CID 170430470) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is [(1S,6R,7S)-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(1S,6R,7S)-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid
PubChem CID170430470
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name[(1S,6R,7S)-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid
SMILESCc1csc([C@@]2(CNC(=O)O)[C@@H]3CCNC[C@@H]32)n1
InChIInChI=1S/C12H17N3O2S/c1-7-5-18-10(15-7)12(6-14-11(16)17)8-2-3-13-4-9(8)12/h5,8-9,13-14H,2-4,6H2,1H3,(H,16,17)/t8-,9+,12+/m1/s1
InChIKeyFOZLICXHTSVJDS-PTRXPTGYSA-N
XLogP1.20
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-methyl-1,3-thiazol-2-yl)cyclobutyl]pyrrolidine-3-carboxamide
CID 119874183
[3-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid
CID 170430816
N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-4-carboxamide
CID 61044449
3-ethyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-amine
CID 114510175
1-(4-methyl-1,3-thiazol-2-yl)-3-piperidin-3-ylurea;hydrochloride
CID 87173211
N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-4-carboxamide;dihydrochloride
CID 119839235
[3-[3-(2,3-dichlorophenyl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid
CID 170430634
N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-3-carboxamide
CID 119879072
2-[[1-(4-methyl-1,3-thiazol-2-yl)cyclopentyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976146
4-methyl-2-[(3R)-pyrrolidin-3-yl]-1,3-thiazole
CID 93492448
N-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperidine-3-carboxamide;dihydrochloride
CID 119875284
2-[methyl(pyrrolidin-3-yl)amino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide;hydrochloride
CID 119922868

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7S)-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid?
The IUPAC name of [(1S,6R,7S)-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid (CID 170430470) is [(1S,6R,7S)-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid.
What is the SMILES notation for [(1S,6R,7S)-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid?
The canonical SMILES for [(1S,6R,7S)-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid is Cc1csc([C@@]2(CNC(=O)O)[C@@H]3CCNC[C@@H]32)n1.
What is the InChIKey of [(1S,6R,7S)-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid?
The InChIKey is FOZLICXHTSVJDS-PTRXPTGYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-7-5-18-10(15-7)12(6-14-11(16)17)8-2-3-13-4-9(8)12/h5,8-9,13-14H,2-4,6H2,1H3,(H,16,17)/t8-,9+,12+/m1/s1.
What are the key properties of [(1S,6R,7S)-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid?
[(1S,6R,7S)-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid has a molecular weight of 267.35 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7S)-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methylcarbamic acid is sourced from PubChem (CID 170430470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).