N-(2-methyl-1,3-benzoxazol-6-yl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide

C17H17N3O4S2 — CID 86923795

IUPACN-(2-methyl-1,3-benzoxazol-6-yl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
SMILESCc1nc2ccc(NC(=O)c3sccc3S(=O)(=O)N3CCCC3)cc2o1
InChIInChI=1S/C17H17N3O4S2/c1-11-18-13-5-4-12(10-14(13)24-11)19-17(21)16-15(6-9-25-16)26(22,23)20-7-2-3-8-20/h4-6,9-10H,2-3,7-8H2,1H3,(H,19,21)
InChIKeyIQBLRDDSMHNMIB-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.23
Rot. Bonds4

About N-(2-methyl-1,3-benzoxazol-6-yl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide

N-(2-methyl-1,3-benzoxazol-6-yl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide (PubChem CID 86923795) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzoxazol-6-yl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzoxazol-6-yl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
PubChem CID86923795
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC NameN-(2-methyl-1,3-benzoxazol-6-yl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
SMILESCc1nc2ccc(NC(=O)c3sccc3S(=O)(=O)N3CCCC3)cc2o1
InChIInChI=1S/C17H17N3O4S2/c1-11-18-13-5-4-12(10-14(13)24-11)19-17(21)16-15(6-9-25-16)26(22,23)20-7-2-3-8-20/h4-6,9-10H,2-3,7-8H2,1H3,(H,19,21)
InChIKeyIQBLRDDSMHNMIB-UHFFFAOYSA-N
XLogP3.23
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[4-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]phenyl]carbamate
CID 55804603
3-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 55464525
N-[4-(dimethylsulfamoyl)phenyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 55523013
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-methylthiophene-2-carboxamide
CID 4882272
N-(6-methoxy-3-pyridinyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 46665715
N-(2-methyl-1,3-benzoxazol-6-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 110729021
N-[4-(2-amino-2-oxoethyl)phenyl]-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 55614476
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-methylthiophene-2-carboxamide
CID 7917108
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 24565335
N-(4-cyclopentylsulfanylphenyl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 37400093
N-(3,4-dimethylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylthiophene-2-carboxamide
CID 53076832
3-piperidin-1-ylsulfonyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55783525

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-benzoxazol-6-yl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The IUPAC name of N-(2-methyl-1,3-benzoxazol-6-yl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide (CID 86923795) is N-(2-methyl-1,3-benzoxazol-6-yl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for N-(2-methyl-1,3-benzoxazol-6-yl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The canonical SMILES for N-(2-methyl-1,3-benzoxazol-6-yl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide is Cc1nc2ccc(NC(=O)c3sccc3S(=O)(=O)N3CCCC3)cc2o1.
What is the InChIKey of N-(2-methyl-1,3-benzoxazol-6-yl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The InChIKey is IQBLRDDSMHNMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-11-18-13-5-4-12(10-14(13)24-11)19-17(21)16-15(6-9-25-16)26(22,23)20-7-2-3-8-20/h4-6,9-10H,2-3,7-8H2,1H3,(H,19,21).
What are the key properties of N-(2-methyl-1,3-benzoxazol-6-yl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
N-(2-methyl-1,3-benzoxazol-6-yl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-benzoxazol-6-yl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 86923795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).