(5S,7S)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(tetrazol-2-yl)adamantane-1-carboxamide

C20H22N6OS — CID 98137972

IUPAC(5S,7S)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(tetrazol-2-yl)adamantane-1-carboxamide
SMILESCc1nc2ccc(NC(=O)C34C[C@@H]5C[C@@H](C3)CC(n3ncnn3)(C5)C4)cc2s1
InChIInChI=1S/C20H22N6OS/c1-12-23-16-3-2-15(5-17(16)28-12)24-18(27)19-6-13-4-14(7-19)9-20(8-13,10-19)26-22-11-21-25-26/h2-3,5,11,13-14H,4,6-10H2,1H3,(H,24,27)/t13-,14-,19?,20?/m0/s1
InChIKeyXOJBRZXHXVVPRR-NILVNCKXSA-N
MW394.50 g/mol
LogP3.53
Rot. Bonds3

About (5S,7S)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(tetrazol-2-yl)adamantane-1-carboxamide

(5S,7S)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(tetrazol-2-yl)adamantane-1-carboxamide (PubChem CID 98137972) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is (5S,7S)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(tetrazol-2-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7S)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(tetrazol-2-yl)adamantane-1-carboxamide
PubChem CID98137972
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name(5S,7S)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(tetrazol-2-yl)adamantane-1-carboxamide
SMILESCc1nc2ccc(NC(=O)C34C[C@@H]5C[C@@H](C3)CC(n3ncnn3)(C5)C4)cc2s1
InChIInChI=1S/C20H22N6OS/c1-12-23-16-3-2-15(5-17(16)28-12)24-18(27)19-6-13-4-14(7-19)9-20(8-13,10-19)26-22-11-21-25-26/h2-3,5,11,13-14H,4,6-10H2,1H3,(H,24,27)/t13-,14-,19?,20?/m0/s1
InChIKeyXOJBRZXHXVVPRR-NILVNCKXSA-N
XLogP3.53
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5S,7R)-3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)adamantane-1-carboxamide
CID 7915348
N-cyclopentyl-3-(tetrazol-2-yl)adamantane-1-carboxamide
CID 4744892
(5S,7R)-N-cyclopentyl-3-(tetrazol-2-yl)adamantane-1-carboxamide
CID 843354
(1R,5R)-1,3,3-trimethyl-N-(2-methyl-1,3-benzothiazol-6-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 6957892
N-[1-(4-fluorophenyl)-2-methylpropyl]-3-(tetrazol-2-yl)adamantane-1-carboxamide
CID 46972792
N-[2-[3-(adamantane-1-carbonylamino)phenyl]-1,3-benzothiazol-6-yl]adamantane-1-carboxamide
CID 4302508
trans-(1S,2S)-2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 7742031
(5S,7S)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide
CID 98070297
(5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide
CID 7330846
2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 114996370
(5S,7S)-N-(3-acetylphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98123993
N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 43702522

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(tetrazol-2-yl)adamantane-1-carboxamide?
The IUPAC name of (5S,7S)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(tetrazol-2-yl)adamantane-1-carboxamide (CID 98137972) is (5S,7S)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(tetrazol-2-yl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7S)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(tetrazol-2-yl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7S)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(tetrazol-2-yl)adamantane-1-carboxamide is Cc1nc2ccc(NC(=O)C34C[C@@H]5C[C@@H](C3)CC(n3ncnn3)(C5)C4)cc2s1.
What is the InChIKey of (5S,7S)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(tetrazol-2-yl)adamantane-1-carboxamide?
The InChIKey is XOJBRZXHXVVPRR-NILVNCKXSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-12-23-16-3-2-15(5-17(16)28-12)24-18(27)19-6-13-4-14(7-19)9-20(8-13,10-19)26-22-11-21-25-26/h2-3,5,11,13-14H,4,6-10H2,1H3,(H,24,27)/t13-,14-,19?,20?/m0/s1.
What are the key properties of (5S,7S)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(tetrazol-2-yl)adamantane-1-carboxamide?
(5S,7S)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(tetrazol-2-yl)adamantane-1-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(tetrazol-2-yl)adamantane-1-carboxamide is sourced from PubChem (CID 98137972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).