(1S,4S)-4,7,7-trimethyl-3-oxo-N-(4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide

C20H22N2O2S — CID 98139186

IUPAC(1S,4S)-4,7,7-trimethyl-3-oxo-N-(4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@]2(C(=O)Nc3nc(-c4ccccc4)cs3)CC[C@]1(C)C(=O)C2
InChIInChI=1S/C20H22N2O2S/c1-18(2)19(3)9-10-20(18,11-15(19)23)16(24)22-17-21-14(12-25-17)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,21,22,24)/t19-,20-/m1/s1
InChIKeyFDXYOSKZQITBDY-WOJBJXKFSA-N
MW354.48 g/mol
LogP4.53
Rot. Bonds3

About (1S,4S)-4,7,7-trimethyl-3-oxo-N-(4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide

(1S,4S)-4,7,7-trimethyl-3-oxo-N-(4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 98139186) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is (1S,4S)-4,7,7-trimethyl-3-oxo-N-(4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,4S)-4,7,7-trimethyl-3-oxo-N-(4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide
PubChem CID98139186
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name(1S,4S)-4,7,7-trimethyl-3-oxo-N-(4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@]2(C(=O)Nc3nc(-c4ccccc4)cs3)CC[C@]1(C)C(=O)C2
InChIInChI=1S/C20H22N2O2S/c1-18(2)19(3)9-10-20(18,11-15(19)23)16(24)22-17-21-14(12-25-17)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,21,22,24)/t19-,20-/m1/s1
InChIKeyFDXYOSKZQITBDY-WOJBJXKFSA-N
XLogP4.53
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
4-methoxy-N-(4-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119670233
15-methyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 23596040
4-(aminomethyl)-N-(4-phenyl-1,3-thiazol-2-yl)oxane-4-carboxamide;hydrochloride
CID 120916927
9-methyl-11-oxo-N-(4-phenyl-1,3-thiazol-2-yl)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide;9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxylic acid
CID 162284456
(3S)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide
CID 25477860
1-phenyl-3-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]urea
CID 4274968
cis-(1S,2R)-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1000957
4-acetamido-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 2463728
N-(4-phenyl-1,3-thiazol-2-yl)cyclopentanecarboxamide
CID 2163654
2-(4-ethylphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 43951133
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-phenylbenzamide
CID 3308072

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4,7,7-trimethyl-3-oxo-N-(4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,4S)-4,7,7-trimethyl-3-oxo-N-(4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide (CID 98139186) is (1S,4S)-4,7,7-trimethyl-3-oxo-N-(4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,4S)-4,7,7-trimethyl-3-oxo-N-(4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,4S)-4,7,7-trimethyl-3-oxo-N-(4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@]2(C(=O)Nc3nc(-c4ccccc4)cs3)CC[C@]1(C)C(=O)C2.
What is the InChIKey of (1S,4S)-4,7,7-trimethyl-3-oxo-N-(4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is FDXYOSKZQITBDY-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-18(2)19(3)9-10-20(18,11-15(19)23)16(24)22-17-21-14(12-25-17)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,21,22,24)/t19-,20-/m1/s1.
What are the key properties of (1S,4S)-4,7,7-trimethyl-3-oxo-N-(4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide?
(1S,4S)-4,7,7-trimethyl-3-oxo-N-(4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 354.48 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4,7,7-trimethyl-3-oxo-N-(4-phenyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 98139186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).