(5S,7R)-3-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide

C21H23ClN2O2S — CID 7948017

IUPAC(5S,7R)-3-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)C34C[C@@H]5C[C@@H](CC(Cl)(C5)C3)C4)n2)cc1
InChIInChI=1S/C21H23ClN2O2S/c1-26-16-4-2-15(3-5-16)17-11-27-19(23-17)24-18(25)20-7-13-6-14(8-20)10-21(22,9-13)12-20/h2-5,11,13-14H,6-10,12H2,1H3,(H,23,24,25)/t13-,14+,20?,21?
InChIKeyRGSSWHZJMALFHL-ZXPDZVFASA-N
MW402.95 g/mol
LogP5.34
Rot. Bonds4

About (5S,7R)-3-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide

(5S,7R)-3-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide (PubChem CID 7948017) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is (5S,7R)-3-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
PubChem CID7948017
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name(5S,7R)-3-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)C34C[C@@H]5C[C@@H](CC(Cl)(C5)C3)C4)n2)cc1
InChIInChI=1S/C21H23ClN2O2S/c1-26-16-4-2-15(3-5-16)17-11-27-19(23-17)24-18(25)20-7-13-6-14(8-20)10-21(22,9-13)12-20/h2-5,11,13-14H,6-10,12H2,1H3,(H,23,24,25)/t13-,14+,20?,21?
InChIKeyRGSSWHZJMALFHL-ZXPDZVFASA-N
XLogP5.34
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.95
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(5R,7R)-3-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 98277662
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 4577236
ethyl 2-[2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 3261049
(5S,7R)-3-chloro-N-(3-methoxyphenyl)adamantane-1-carboxamide
CID 7946875
(5S,7R)-3-chloro-N-(1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
CID 2374890
3-(4-methoxyphenyl)-N-(1,3-thiazol-2-yl)adamantane-1-carboxamide
CID 24536593
N-[4-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]adamantane-1-carboxamide
CID 5034381
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-oxocyclohexane-1-carboxamide
CID 126509238
2-(4-chlorophenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 8748052
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 58609977
(5S,7R)-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 7924337
trans-(1S,2S)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1226249

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide (CID 7948017) is (5S,7R)-3-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide is COc1ccc(-c2csc(NC(=O)C34C[C@@H]5C[C@@H](CC(Cl)(C5)C3)C4)n2)cc1.
What is the InChIKey of (5S,7R)-3-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide?
The InChIKey is RGSSWHZJMALFHL-ZXPDZVFASA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-26-16-4-2-15(3-5-16)17-11-27-19(23-17)24-18(25)20-7-13-6-14(8-20)10-21(22,9-13)12-20/h2-5,11,13-14H,6-10,12H2,1H3,(H,23,24,25)/t13-,14+,20?,21?.
What are the key properties of (5S,7R)-3-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide?
(5S,7R)-3-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide has a molecular weight of 402.95 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 7948017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).