(5S,7R)-3-acetamido-N-[(1S)-1-pyridin-4-ylethyl]adamantane-1-carboxamide

C20H27N3O2 — CID 25361275

IUPAC(5S,7R)-3-acetamido-N-[(1S)-1-pyridin-4-ylethyl]adamantane-1-carboxamide
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)N[C@@H](C)c1ccncc1)(C3)C2
InChIInChI=1S/C20H27N3O2/c1-13(17-3-5-21-6-4-17)22-18(25)19-8-15-7-16(9-19)11-20(10-15,12-19)23-14(2)24/h3-6,13,15-16H,7-12H2,1-2H3,(H,22,25)(H,23,24)/t13-,15-,16+,19?,20?/m0/s1
InChIKeyABCHVAJOTNVUAH-ZCOSWFLJSA-N
MW341.45 g/mol
LogP2.73
Rot. Bonds4

About (5S,7R)-3-acetamido-N-[(1S)-1-pyridin-4-ylethyl]adamantane-1-carboxamide

(5S,7R)-3-acetamido-N-[(1S)-1-pyridin-4-ylethyl]adamantane-1-carboxamide (PubChem CID 25361275) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is (5S,7R)-3-acetamido-N-[(1S)-1-pyridin-4-ylethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-acetamido-N-[(1S)-1-pyridin-4-ylethyl]adamantane-1-carboxamide
PubChem CID25361275
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name(5S,7R)-3-acetamido-N-[(1S)-1-pyridin-4-ylethyl]adamantane-1-carboxamide
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)N[C@@H](C)c1ccncc1)(C3)C2
InChIInChI=1S/C20H27N3O2/c1-13(17-3-5-21-6-4-17)22-18(25)19-8-15-7-16(9-19)11-20(10-15,12-19)23-14(2)24/h3-6,13,15-16H,7-12H2,1-2H3,(H,22,25)(H,23,24)/t13-,15-,16+,19?,20?/m0/s1
InChIKeyABCHVAJOTNVUAH-ZCOSWFLJSA-N
XLogP2.73
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 29351125
3-acetamido-N-(1,3-thiazol-2-yl)adamantane-1-carboxamide
CID 2999599
N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]adamantane-1-carboxamide
CID 37354931
1-acetamido-N-[(1S)-1-pyridin-4-ylethyl]cyclohexane-1-carboxamide
CID 95231374
N-(3-acetamido-1-adamantyl)acetamide
CID 2817797
(5S,7R)-3-acetamido-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]adamantane-1-carboxamide
CID 95044326
(5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide
CID 98422119
(5S,7R)-3-acetamido-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 30803688
(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide
CID 98311369
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide
CID 100865007
(5S,7S)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1S)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide
CID 98311372
(5S,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]adamantane-1-carboxamide
CID 100865001

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-acetamido-N-[(1S)-1-pyridin-4-ylethyl]adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-acetamido-N-[(1S)-1-pyridin-4-ylethyl]adamantane-1-carboxamide (CID 25361275) is (5S,7R)-3-acetamido-N-[(1S)-1-pyridin-4-ylethyl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-acetamido-N-[(1S)-1-pyridin-4-ylethyl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-acetamido-N-[(1S)-1-pyridin-4-ylethyl]adamantane-1-carboxamide is CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)N[C@@H](C)c1ccncc1)(C3)C2.
What is the InChIKey of (5S,7R)-3-acetamido-N-[(1S)-1-pyridin-4-ylethyl]adamantane-1-carboxamide?
The InChIKey is ABCHVAJOTNVUAH-ZCOSWFLJSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-13(17-3-5-21-6-4-17)22-18(25)19-8-15-7-16(9-19)11-20(10-15,12-19)23-14(2)24/h3-6,13,15-16H,7-12H2,1-2H3,(H,22,25)(H,23,24)/t13-,15-,16+,19?,20?/m0/s1.
What are the key properties of (5S,7R)-3-acetamido-N-[(1S)-1-pyridin-4-ylethyl]adamantane-1-carboxamide?
(5S,7R)-3-acetamido-N-[(1S)-1-pyridin-4-ylethyl]adamantane-1-carboxamide has a molecular weight of 341.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-acetamido-N-[(1S)-1-pyridin-4-ylethyl]adamantane-1-carboxamide is sourced from PubChem (CID 25361275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).