N-[3-(azepan-1-yl)propyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide

C18H27N3O2S3 — CID 46392955

IUPACN-[3-(azepan-1-yl)propyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide
SMILESCc1csc(-c2cc(S(=O)(=O)NCCCN3CCCCCC3)c(C)s2)n1
InChIInChI=1S/C18H27N3O2S3/c1-14-13-24-18(20-14)16-12-17(15(2)25-16)26(22,23)19-8-7-11-21-9-5-3-4-6-10-21/h12-13,19H,3-11H2,1-2H3
InChIKeyLLXAHCGFGOFXLB-UHFFFAOYSA-N
MW413.63 g/mol
LogP4.03
Rot. Bonds7

About N-[3-(azepan-1-yl)propyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide

N-[3-(azepan-1-yl)propyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide (PubChem CID 46392955) has the molecular formula C18H27N3O2S3 and a molecular weight of 413.63 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide
PubChem CID46392955
Molecular FormulaC18H27N3O2S3
Molecular Weight413.63 g/mol
Exact Mass413.13
IUPAC NameN-[3-(azepan-1-yl)propyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide
SMILESCc1csc(-c2cc(S(=O)(=O)NCCCN3CCCCCC3)c(C)s2)n1
InChIInChI=1S/C18H27N3O2S3/c1-14-13-24-18(20-14)16-12-17(15(2)25-16)26(22,23)19-8-7-11-21-9-5-3-4-6-10-21/h12-13,19H,3-11H2,1-2H3
InChIKeyLLXAHCGFGOFXLB-UHFFFAOYSA-N
XLogP4.03
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.63
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide (CID 46392955) is N-[3-(azepan-1-yl)propyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide is Cc1csc(-c2cc(S(=O)(=O)NCCCN3CCCCCC3)c(C)s2)n1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide?
The InChIKey is LLXAHCGFGOFXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S3/c1-14-13-24-18(20-14)16-12-17(15(2)25-16)26(22,23)19-8-7-11-21-9-5-3-4-6-10-21/h12-13,19H,3-11H2,1-2H3.
What are the key properties of N-[3-(azepan-1-yl)propyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide?
N-[3-(azepan-1-yl)propyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide has a molecular weight of 413.63 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-2-methyl-5-(4-methyl-1,3-thiazol-2-yl)thiophene-3-sulfonamide is sourced from PubChem (CID 46392955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).