(5S,7R)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide

C18H27N5O2 — CID 156599934

IUPAC(5S,7R)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESCC(NC(=O)C12C[C@H]3C[C@@H](C1)CC(n1cncn1)(C3)C2)C(=O)N(C)C
InChIInChI=1S/C18H27N5O2/c1-12(15(24)22(2)3)21-16(25)17-5-13-4-14(6-17)8-18(7-13,9-17)23-11-19-10-20-23/h10-14H,4-9H2,1-3H3,(H,21,25)/t12?,13-,14+,17?,18?
InChIKeyNJWDCCFWAVSNPM-UOVUZOPOSA-N
MW345.45 g/mol
LogP1.17
Rot. Bonds4

About (5S,7R)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide

(5S,7R)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide (PubChem CID 156599934) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is (5S,7R)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
PubChem CID156599934
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name(5S,7R)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESCC(NC(=O)C12C[C@H]3C[C@@H](C1)CC(n1cncn1)(C3)C2)C(=O)N(C)C
InChIInChI=1S/C18H27N5O2/c1-12(15(24)22(2)3)21-16(25)17-5-13-4-14(6-17)8-18(7-13,9-17)23-11-19-10-20-23/h10-14H,4-9H2,1-3H3,(H,21,25)/t12?,13-,14+,17?,18?
InChIKeyNJWDCCFWAVSNPM-UOVUZOPOSA-N
XLogP1.17
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide (CID 156599934) is (5S,7R)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide is CC(NC(=O)C12C[C@H]3C[C@@H](C1)CC(n1cncn1)(C3)C2)C(=O)N(C)C.
What is the InChIKey of (5S,7R)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The InChIKey is NJWDCCFWAVSNPM-UOVUZOPOSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-12(15(24)22(2)3)21-16(25)17-5-13-4-14(6-17)8-18(7-13,9-17)23-11-19-10-20-23/h10-14H,4-9H2,1-3H3,(H,21,25)/t12?,13-,14+,17?,18?.
What are the key properties of (5S,7R)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
(5S,7R)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide is sourced from PubChem (CID 156599934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).