N-[4-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide

C25H29N3O2S — CID 40986377

IUPACN-[4-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCOc1ccc([C@H]2CCCCCN2Cc2csc(N(C(C)=O)c3ccccc3)n2)cc1
InChIInChI=1S/C25H29N3O2S/c1-19(29)28(22-9-5-3-6-10-22)25-26-21(18-31-25)17-27-16-8-4-7-11-24(27)20-12-14-23(30-2)15-13-20/h3,5-6,9-10,12-15,18,24H,4,7-8,11,16-17H2,1-2H3/t24-/m1/s1
InChIKeyMUUZWNQWVPGVSJ-XMMPIXPASA-N
MW435.59 g/mol
LogP5.95
Rot. Bonds6

About N-[4-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide

N-[4-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide (PubChem CID 40986377) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is N-[4-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[4-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
PubChem CID40986377
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC NameN-[4-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
SMILESCOc1ccc([C@H]2CCCCCN2Cc2csc(N(C(C)=O)c3ccccc3)n2)cc1
InChIInChI=1S/C25H29N3O2S/c1-19(29)28(22-9-5-3-6-10-22)25-26-21(18-31-25)17-27-16-8-4-7-11-24(27)20-12-14-23(30-2)15-13-20/h3,5-6,9-10,12-15,18,24H,4,7-8,11,16-17H2,1-2H3/t24-/m1/s1
InChIKeyMUUZWNQWVPGVSJ-XMMPIXPASA-N
XLogP5.95
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethylphenyl)-N-[4-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 78835170
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CID 17423134
N-[4-[[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 24617037
2-[4-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 41105532
N-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 111102159
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CID 16610630
ethyl 1-[[2-(N-acetyl-2-ethylanilino)-1,3-thiazol-4-yl]methyl]piperidine-2-carboxylate
CID 112796705
N-[4-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 8596103
4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid
CID 119134501
N-ethyl-N-[4-[[2-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 47054143
N-[4-[[2-(1-acetylpyrrolidin-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(3-chlorophenyl)acetamide
CID 71909188
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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The IUPAC name of N-[4-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide (CID 40986377) is N-[4-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide.
What is the SMILES notation for N-[4-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The canonical SMILES for N-[4-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide is COc1ccc([C@H]2CCCCCN2Cc2csc(N(C(C)=O)c3ccccc3)n2)cc1.
What is the InChIKey of N-[4-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
The InChIKey is MUUZWNQWVPGVSJ-XMMPIXPASA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-19(29)28(22-9-5-3-6-10-22)25-26-21(18-31-25)17-27-16-8-4-7-11-24(27)20-12-14-23(30-2)15-13-20/h3,5-6,9-10,12-15,18,24H,4,7-8,11,16-17H2,1-2H3/t24-/m1/s1.
What are the key properties of N-[4-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide?
N-[4-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide has a molecular weight of 435.59 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]-1,3-thiazol-2-yl]-N-phenylacetamide is sourced from PubChem (CID 40986377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).