N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(azepan-1-ylsulfonyl)benzamide

C18H22N4O4S2 — CID 24584483

IUPACN-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(azepan-1-ylsulfonyl)benzamide
SMILESNC(=O)Cc1csc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)n1
InChIInChI=1S/C18H22N4O4S2/c19-16(23)11-14-12-27-18(20-14)21-17(24)13-6-5-7-15(10-13)28(25,26)22-8-3-1-2-4-9-22/h5-7,10,12H,1-4,8-9,11H2,(H2,19,23)(H,20,21,24)
InChIKeyQRLDPSLQJWLQGH-UHFFFAOYSA-N
MW422.53 g/mol
LogP1.99
Rot. Bonds6

About N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(azepan-1-ylsulfonyl)benzamide

N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(azepan-1-ylsulfonyl)benzamide (PubChem CID 24584483) has the molecular formula C18H22N4O4S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(azepan-1-ylsulfonyl)benzamide.

Molecular Properties

Compound NameN-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(azepan-1-ylsulfonyl)benzamide
PubChem CID24584483
Molecular FormulaC18H22N4O4S2
Molecular Weight422.53 g/mol
Exact Mass422.11
IUPAC NameN-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(azepan-1-ylsulfonyl)benzamide
SMILESNC(=O)Cc1csc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)n1
InChIInChI=1S/C18H22N4O4S2/c19-16(23)11-14-12-27-18(20-14)21-17(24)13-6-5-7-15(10-13)28(25,26)22-8-3-1-2-4-9-22/h5-7,10,12H,1-4,8-9,11H2,(H2,19,23)(H,20,21,24)
InChIKeyQRLDPSLQJWLQGH-UHFFFAOYSA-N
XLogP1.99
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(azepan-1-ylsulfonyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 46680019
3-piperidin-1-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 1101754
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 3492947
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 4693642
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 16832294
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 33391273
ethyl 2-[2-[[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 43019007
3-(azepan-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 24506376
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 19257297
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 9438598
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 35865489
3-(azepan-1-ylsulfonyl)-N-(4-carbamoylphenyl)benzamide
CID 4851259

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(azepan-1-ylsulfonyl)benzamide?
The IUPAC name of N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(azepan-1-ylsulfonyl)benzamide (CID 24584483) is N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(azepan-1-ylsulfonyl)benzamide.
What is the SMILES notation for N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(azepan-1-ylsulfonyl)benzamide?
The canonical SMILES for N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(azepan-1-ylsulfonyl)benzamide is NC(=O)Cc1csc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)n1.
What is the InChIKey of N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(azepan-1-ylsulfonyl)benzamide?
The InChIKey is QRLDPSLQJWLQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S2/c19-16(23)11-14-12-27-18(20-14)21-17(24)13-6-5-7-15(10-13)28(25,26)22-8-3-1-2-4-9-22/h5-7,10,12H,1-4,8-9,11H2,(H2,19,23)(H,20,21,24).
What are the key properties of N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(azepan-1-ylsulfonyl)benzamide?
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(azepan-1-ylsulfonyl)benzamide has a molecular weight of 422.53 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(azepan-1-ylsulfonyl)benzamide is sourced from PubChem (CID 24584483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).