N-[(3S)-3-(azepan-1-yl)butyl]-5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylthiophene-3-sulfonamide

C20H31N3O2S3 — CID 92884490

IUPACN-[(3S)-3-(azepan-1-yl)butyl]-5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylthiophene-3-sulfonamide
SMILESCc1nc(-c2cc(S(=O)(=O)NCC[C@H](C)N3CCCCCC3)c(C)s2)sc1C
InChIInChI=1S/C20H31N3O2S3/c1-14(23-11-7-5-6-8-12-23)9-10-21-28(24,25)19-13-18(26-17(19)4)20-22-15(2)16(3)27-20/h13-14,21H,5-12H2,1-4H3/t14-/m0/s1
InChIKeyZACWGWQHICZTAP-AWEZNQCLSA-N
MW441.69 g/mol
LogP4.73
Rot. Bonds7

About N-[(3S)-3-(azepan-1-yl)butyl]-5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylthiophene-3-sulfonamide

N-[(3S)-3-(azepan-1-yl)butyl]-5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylthiophene-3-sulfonamide (PubChem CID 92884490) has the molecular formula C20H31N3O2S3 and a molecular weight of 441.69 g/mol. Its IUPAC name is N-[(3S)-3-(azepan-1-yl)butyl]-5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylthiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-(azepan-1-yl)butyl]-5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylthiophene-3-sulfonamide
PubChem CID92884490
Molecular FormulaC20H31N3O2S3
Molecular Weight441.69 g/mol
Exact Mass441.16
IUPAC NameN-[(3S)-3-(azepan-1-yl)butyl]-5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylthiophene-3-sulfonamide
SMILESCc1nc(-c2cc(S(=O)(=O)NCC[C@H](C)N3CCCCCC3)c(C)s2)sc1C
InChIInChI=1S/C20H31N3O2S3/c1-14(23-11-7-5-6-8-12-23)9-10-21-28(24,25)19-13-18(26-17(19)4)20-22-15(2)16(3)27-20/h13-14,21H,5-12H2,1-4H3/t14-/m0/s1
InChIKeyZACWGWQHICZTAP-AWEZNQCLSA-N
XLogP4.73
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.69
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylthiophene-3-sulfonamide
CID 46392966
5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methyl-N-(2-phenylpropyl)thiophene-3-sulfonamide
CID 50835080
2-methyl-N-(3-methylbutyl)-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide
CID 46392947
N-[3-(azepan-1-yl)propyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide
CID 46392955
N-[(3S)-3-(azepan-1-yl)butyl]-2-methyl-5-(3-methyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 92505391
5-(4,5-dimethyl-1,3-thiazol-2-yl)-N-(2-ethylphenyl)-2-methylthiophene-3-sulfonamide
CID 50835162
5-(aminomethyl)-2-methyl-N-(2-piperidin-1-ylpropyl)thiophene-3-sulfonamide
CID 106015870
2-methyl-N-(3-methylbutyl)-5-(3-methyl-1,2-oxazol-5-yl)thiophene-3-sulfonamide
CID 53079292
4,5-dimethyl-N-[3-(4-methylpiperazin-1-yl)butyl]-1,3-thiazol-2-amine
CID 122556918
2-methyl-N-(3-methylbutyl)-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-3-sulfonamide
CID 50840224
2-(methylamino)-N-(2-piperidin-1-ylpropyl)benzenesulfonamide
CID 62152910
2-methyl-5-(3-methyl-1,2-oxazol-5-yl)-N-(3-morpholin-4-ylbutyl)benzenesulfonamide
CID 20935805

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(azepan-1-yl)butyl]-5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylthiophene-3-sulfonamide?
The IUPAC name of N-[(3S)-3-(azepan-1-yl)butyl]-5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylthiophene-3-sulfonamide (CID 92884490) is N-[(3S)-3-(azepan-1-yl)butyl]-5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylthiophene-3-sulfonamide.
What is the SMILES notation for N-[(3S)-3-(azepan-1-yl)butyl]-5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylthiophene-3-sulfonamide?
The canonical SMILES for N-[(3S)-3-(azepan-1-yl)butyl]-5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylthiophene-3-sulfonamide is Cc1nc(-c2cc(S(=O)(=O)NCC[C@H](C)N3CCCCCC3)c(C)s2)sc1C.
What is the InChIKey of N-[(3S)-3-(azepan-1-yl)butyl]-5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylthiophene-3-sulfonamide?
The InChIKey is ZACWGWQHICZTAP-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H31N3O2S3/c1-14(23-11-7-5-6-8-12-23)9-10-21-28(24,25)19-13-18(26-17(19)4)20-22-15(2)16(3)27-20/h13-14,21H,5-12H2,1-4H3/t14-/m0/s1.
What are the key properties of N-[(3S)-3-(azepan-1-yl)butyl]-5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylthiophene-3-sulfonamide?
N-[(3S)-3-(azepan-1-yl)butyl]-5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylthiophene-3-sulfonamide has a molecular weight of 441.69 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(azepan-1-yl)butyl]-5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylthiophene-3-sulfonamide is sourced from PubChem (CID 92884490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).