N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

C20H21N3O3S3 — CID 1161245

IUPACN-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1)c1cccs1
InChIInChI=1S/C20H21N3O3S3/c24-19(18-6-5-13-27-18)22-20-21-17(14-28-20)15-7-9-16(10-8-15)29(25,26)23-11-3-1-2-4-12-23/h5-10,13-14H,1-4,11-12H2,(H,21,22,24)
InChIKeySULMLRBYXGQSKE-UHFFFAOYSA-N
MW447.61 g/mol
LogP4.69
Rot. Bonds5

About N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide

N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (PubChem CID 1161245) has the molecular formula C20H21N3O3S3 and a molecular weight of 447.61 g/mol. Its IUPAC name is N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
PubChem CID1161245
Molecular FormulaC20H21N3O3S3
Molecular Weight447.61 g/mol
Exact Mass447.07
IUPAC NameN-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1)c1cccs1
InChIInChI=1S/C20H21N3O3S3/c24-19(18-6-5-13-27-18)22-20-21-17(14-28-20)15-7-9-16(10-8-15)29(25,26)23-11-3-1-2-4-12-23/h5-10,13-14H,1-4,11-12H2,(H,21,22,24)
InChIKeySULMLRBYXGQSKE-UHFFFAOYSA-N
XLogP4.69
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide (CID 1161245) is N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1)c1cccs1.
What is the InChIKey of N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is SULMLRBYXGQSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S3/c24-19(18-6-5-13-27-18)22-20-21-17(14-28-20)15-7-9-16(10-8-15)29(25,26)23-11-3-1-2-4-12-23/h5-10,13-14H,1-4,11-12H2,(H,21,22,24).
What are the key properties of N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide?
N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 447.61 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 1161245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).