(1S,2R,4S)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide

C18H20N2OS — CID 7102759

IUPAC(1S,2R,4S)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)[C@@H]3C[C@H]4CC[C@H]3C4)n2)cc1
InChIInChI=1S/C18H20N2OS/c1-11-2-5-13(6-3-11)16-10-22-18(19-16)20-17(21)15-9-12-4-7-14(15)8-12/h2-3,5-6,10,12,14-15H,4,7-9H2,1H3,(H,19,20,21)/t12-,14-,15+/m0/s1
InChIKeyOOYHPPVVTBTTKJ-AEGPPILISA-N
MW312.44 g/mol
LogP4.49
Rot. Bonds3

About (1S,2R,4S)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4S)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 7102759) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is (1S,2R,4S)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4S)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID7102759
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name(1S,2R,4S)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(-c2csc(NC(=O)[C@@H]3C[C@H]4CC[C@H]3C4)n2)cc1
InChIInChI=1S/C18H20N2OS/c1-11-2-5-13(6-3-11)16-10-22-18(19-16)20-17(21)15-9-12-4-7-14(15)8-12/h2-3,5-6,10,12,14-15H,4,7-9H2,1H3,(H,19,20,21)/t12-,14-,15+/m0/s1
InChIKeyOOYHPPVVTBTTKJ-AEGPPILISA-N
XLogP4.49
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 ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51261910
trans-(1S,2S)-2-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 2449771
(1R,2R,4R)-N-(4-methyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 98277438
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 11919388
2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 4551012
N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 5006386
(1R,2S)-N-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939209
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 5015586
(1S,6S)-6-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1221076
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 87405721
(1R,6R)-6-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 996347
cis-(1S,2R)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 8838993

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,4S)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide (CID 7102759) is (1S,2R,4S)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4S)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4S)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide is Cc1ccc(-c2csc(NC(=O)[C@@H]3C[C@H]4CC[C@H]3C4)n2)cc1.
What is the InChIKey of (1S,2R,4S)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is OOYHPPVVTBTTKJ-AEGPPILISA-N. The full InChI is InChI=1S/C18H20N2OS/c1-11-2-5-13(6-3-11)16-10-22-18(19-16)20-17(21)15-9-12-4-7-14(15)8-12/h2-3,5-6,10,12,14-15H,4,7-9H2,1H3,(H,19,20,21)/t12-,14-,15+/m0/s1.
What are the key properties of (1S,2R,4S)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4S)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 312.44 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 7102759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).