cis-(1S,2R)-2-methyl-N-[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

C18H20N2OS — CID 100850122

IUPACcis-(1S,2R)-2-methyl-N-[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@@H]1C(=O)Nc1nc2c(s1)C[C@@H](c1ccccc1)CC2
InChIInChI=1S/C18H20N2OS/c1-11-9-14(11)17(21)20-18-19-15-8-7-13(10-16(15)22-18)12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3,(H,19,20,21)/t11-,13+,14+/m1/s1
InChIKeyQCCFWKHNQFQVBQ-XBFCOCLRSA-N
MW312.44 g/mol
LogP4.01
Rot. Bonds3

About cis-(1S,2R)-2-methyl-N-[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

cis-(1S,2R)-2-methyl-N-[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 100850122) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is cis-(1S,2R)-2-methyl-N-[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-methyl-N-[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID100850122
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Namecis-(1S,2R)-2-methyl-N-[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@@H]1C(=O)Nc1nc2c(s1)C[C@@H](c1ccccc1)CC2
InChIInChI=1S/C18H20N2OS/c1-11-9-14(11)17(21)20-18-19-15-8-7-13(10-16(15)22-18)12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3,(H,19,20,21)/t11-,13+,14+/m1/s1
InChIKeyQCCFWKHNQFQVBQ-XBFCOCLRSA-N
XLogP4.01
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide
CID 60596854
N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanesulfonamide
CID 75510344
4-amino-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide;hydrochloride
CID 120561536
2-acetamido-N-[(6R)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 95588654
2-(cyclopropylmethoxy)-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 71884311
2-amino-3-methoxy-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 120987782
N-tert-butyl-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 63472248
3,6-dichloro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 60596740
3-methyl-5-(methylamino)-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2-thiazole-4-carboxamide
CID 56799690
N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60596798
2-methyl-5-nitro-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 60596518
6-oxo-N-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-propylpyridazine-3-carboxamide
CID 86852038

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-methyl-N-[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-methyl-N-[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (CID 100850122) is cis-(1S,2R)-2-methyl-N-[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-methyl-N-[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-methyl-N-[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is C[C@@H]1C[C@@H]1C(=O)Nc1nc2c(s1)C[C@@H](c1ccccc1)CC2.
What is the InChIKey of cis-(1S,2R)-2-methyl-N-[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is QCCFWKHNQFQVBQ-XBFCOCLRSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-11-9-14(11)17(21)20-18-19-15-8-7-13(10-16(15)22-18)12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3,(H,19,20,21)/t11-,13+,14+/m1/s1.
What are the key properties of cis-(1S,2R)-2-methyl-N-[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
cis-(1S,2R)-2-methyl-N-[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 312.44 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-methyl-N-[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 100850122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).