3-acetamido-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]adamantane-1-carboxamide

C23H27N3O2S — CID 17485108

IUPAC3-acetamido-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]adamantane-1-carboxamide
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)NCc1csc(-c4ccccc4)n1)(C3)C2
InChIInChI=1S/C23H27N3O2S/c1-15(27)26-23-10-16-7-17(11-23)9-22(8-16,14-23)21(28)24-12-19-13-29-20(25-19)18-5-3-2-4-6-18/h2-6,13,16-17H,7-12,14H2,1H3,(H,24,28)(H,26,27)
InChIKeyYBNQRYSSUIFNBA-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.90
Rot. Bonds5

About 3-acetamido-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]adamantane-1-carboxamide

3-acetamido-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]adamantane-1-carboxamide (PubChem CID 17485108) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 3-acetamido-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-acetamido-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]adamantane-1-carboxamide
PubChem CID17485108
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name3-acetamido-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]adamantane-1-carboxamide
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)NCc1csc(-c4ccccc4)n1)(C3)C2
InChIInChI=1S/C23H27N3O2S/c1-15(27)26-23-10-16-7-17(11-23)9-22(8-16,14-23)21(28)24-12-19-13-29-20(25-19)18-5-3-2-4-6-18/h2-6,13,16-17H,7-12,14H2,1H3,(H,24,28)(H,26,27)
InChIKeyYBNQRYSSUIFNBA-UHFFFAOYSA-N
XLogP3.90
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide
CID 98422119
3-acetamido-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]adamantane-1-carboxamide
CID 46199851
(5R,7R)-3-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]adamantane-1-carboxamide
CID 98408155
N-[(5-phenyl-1,2-oxazol-3-yl)methyl]adamantane-1-carboxamide
CID 16866467
(3R,5R)-3,5-dimethyl-N-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]adamantane-1-carboxamide
CID 98335894
3-acetamido-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]adamantane-1-carboxamide
CID 17480900
cis-(1S,2R)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124886534
trans-(1S,2S)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124886542
N-[[5-(4-phenylphenyl)-1,2-oxazol-3-yl]methyl]adamantane-1-carboxamide
CID 16867478
N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]adamantane-1-carboxamide
CID 90546468
(5S,7R)-3-acetamido-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]adamantane-1-carboxamide
CID 95044326
3-acetamido-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]adamantane-1-carboxamide
CID 4842764

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]adamantane-1-carboxamide?
The IUPAC name of 3-acetamido-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]adamantane-1-carboxamide (CID 17485108) is 3-acetamido-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-acetamido-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]adamantane-1-carboxamide?
The canonical SMILES for 3-acetamido-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]adamantane-1-carboxamide is CC(=O)NC12CC3CC(C1)CC(C(=O)NCc1csc(-c4ccccc4)n1)(C3)C2.
What is the InChIKey of 3-acetamido-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]adamantane-1-carboxamide?
The InChIKey is YBNQRYSSUIFNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-15(27)26-23-10-16-7-17(11-23)9-22(8-16,14-23)21(28)24-12-19-13-29-20(25-19)18-5-3-2-4-6-18/h2-6,13,16-17H,7-12,14H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 3-acetamido-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]adamantane-1-carboxamide?
3-acetamido-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]adamantane-1-carboxamide has a molecular weight of 409.56 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]adamantane-1-carboxamide is sourced from PubChem (CID 17485108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).