(5S,7S)-3-(5-methyltetrazol-2-yl)-N-(2-phenylethyl)adamantane-1-carboxamide

C21H27N5O — CID 98182131

IUPAC(5S,7S)-3-(5-methyltetrazol-2-yl)-N-(2-phenylethyl)adamantane-1-carboxamide
SMILESCc1nnn(C23C[C@H]4C[C@@H](CC(C(=O)NCCc5ccccc5)(C4)C2)C3)n1
InChIInChI=1S/C21H27N5O/c1-15-23-25-26(24-15)21-12-17-9-18(13-21)11-20(10-17,14-21)19(27)22-8-7-16-5-3-2-4-6-16/h2-6,17-18H,7-14H2,1H3,(H,22,27)/t17-,18-,20?,21?/m0/s1
InChIKeyPKVLAKWXLRDHJX-KHQYNDFOSA-N
MW365.48 g/mol
LogP2.64
Rot. Bonds5

About (5S,7S)-3-(5-methyltetrazol-2-yl)-N-(2-phenylethyl)adamantane-1-carboxamide

(5S,7S)-3-(5-methyltetrazol-2-yl)-N-(2-phenylethyl)adamantane-1-carboxamide (PubChem CID 98182131) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is (5S,7S)-3-(5-methyltetrazol-2-yl)-N-(2-phenylethyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7S)-3-(5-methyltetrazol-2-yl)-N-(2-phenylethyl)adamantane-1-carboxamide
PubChem CID98182131
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name(5S,7S)-3-(5-methyltetrazol-2-yl)-N-(2-phenylethyl)adamantane-1-carboxamide
SMILESCc1nnn(C23C[C@H]4C[C@@H](CC(C(=O)NCCc5ccccc5)(C4)C2)C3)n1
InChIInChI=1S/C21H27N5O/c1-15-23-25-26(24-15)21-12-17-9-18(13-21)11-20(10-17,14-21)19(27)22-8-7-16-5-3-2-4-6-16/h2-6,17-18H,7-14H2,1H3,(H,22,27)/t17-,18-,20?,21?/m0/s1
InChIKeyPKVLAKWXLRDHJX-KHQYNDFOSA-N
XLogP2.64
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-3-(5-methyltetrazol-2-yl)-N-(2-phenylethyl)adamantane-1-carboxamide?
The IUPAC name of (5S,7S)-3-(5-methyltetrazol-2-yl)-N-(2-phenylethyl)adamantane-1-carboxamide (CID 98182131) is (5S,7S)-3-(5-methyltetrazol-2-yl)-N-(2-phenylethyl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7S)-3-(5-methyltetrazol-2-yl)-N-(2-phenylethyl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7S)-3-(5-methyltetrazol-2-yl)-N-(2-phenylethyl)adamantane-1-carboxamide is Cc1nnn(C23C[C@H]4C[C@@H](CC(C(=O)NCCc5ccccc5)(C4)C2)C3)n1.
What is the InChIKey of (5S,7S)-3-(5-methyltetrazol-2-yl)-N-(2-phenylethyl)adamantane-1-carboxamide?
The InChIKey is PKVLAKWXLRDHJX-KHQYNDFOSA-N. The full InChI is InChI=1S/C21H27N5O/c1-15-23-25-26(24-15)21-12-17-9-18(13-21)11-20(10-17,14-21)19(27)22-8-7-16-5-3-2-4-6-16/h2-6,17-18H,7-14H2,1H3,(H,22,27)/t17-,18-,20?,21?/m0/s1.
What are the key properties of (5S,7S)-3-(5-methyltetrazol-2-yl)-N-(2-phenylethyl)adamantane-1-carboxamide?
(5S,7S)-3-(5-methyltetrazol-2-yl)-N-(2-phenylethyl)adamantane-1-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-3-(5-methyltetrazol-2-yl)-N-(2-phenylethyl)adamantane-1-carboxamide is sourced from PubChem (CID 98182131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).