1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea

C18H24N4O3S2 — CID 55696462

IUPAC1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
SMILESCc1csc(CNC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)n1
InChIInChI=1S/C18H24N4O3S2/c1-14-13-26-17(20-14)12-19-18(23)21-15-7-6-8-16(11-15)27(24,25)22-9-4-2-3-5-10-22/h6-8,11,13H,2-5,9-10,12H2,1H3,(H2,19,21,23)
InChIKeyIMSCTLXSMLKKBO-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.34
Rot. Bonds5

About 1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea

1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea (PubChem CID 55696462) has the molecular formula C18H24N4O3S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
PubChem CID55696462
Molecular FormulaC18H24N4O3S2
Molecular Weight408.55 g/mol
Exact Mass408.13
IUPAC Name1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
SMILESCc1csc(CNC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)n1
InChIInChI=1S/C18H24N4O3S2/c1-14-13-26-17(20-14)12-19-18(23)21-15-7-6-8-16(11-15)27(24,25)22-9-4-2-3-5-10-22/h6-8,11,13H,2-5,9-10,12H2,1H3,(H2,19,21,23)
InChIKeyIMSCTLXSMLKKBO-UHFFFAOYSA-N
XLogP3.34
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4881188
1-butyl-3-(3-piperidin-1-ylsulfonylphenyl)urea
CID 134062778
1-(3-acetylphenyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 171536164
1-(3,4-difluorophenyl)sulfonyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]piperidine-4-carboxamide
CID 37157499
2-[3-(azepan-1-ylsulfonyl)anilino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 55362336
2-(2-methylphenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8614711
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
1-cyclohexyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
CID 110314101
2-naphthalen-1-yl-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7926207
6-[(3-piperidin-1-ylsulfonylphenyl)carbamoyl]pyridine-2-carboxylic acid
CID 119179197
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
CID 7929786
N-(3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 8883555

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea?
The IUPAC name of 1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea (CID 55696462) is 1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea.
What is the SMILES notation for 1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea?
The canonical SMILES for 1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea is Cc1csc(CNC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)n1.
What is the InChIKey of 1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea?
The InChIKey is IMSCTLXSMLKKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S2/c1-14-13-26-17(20-14)12-19-18(23)21-15-7-6-8-16(11-15)27(24,25)22-9-4-2-3-5-10-22/h6-8,11,13H,2-5,9-10,12H2,1H3,(H2,19,21,23).
What are the key properties of 1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea?
1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea has a molecular weight of 408.55 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-ylsulfonyl)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea is sourced from PubChem (CID 55696462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).