N-[4-[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide

C22H18N4O3S2 — CID 18450949

IUPACN-[4-[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide
SMILESCc1nc2cc(-c3csc4c(-c5ccc(NS(C)(=O)=O)cc5)cnc(N)c34)ccc2o1
InChIInChI=1S/C22H18N4O3S2/c1-12-25-18-9-14(5-8-19(18)29-12)17-11-30-21-16(10-24-22(23)20(17)21)13-3-6-15(7-4-13)26-31(2,27)28/h3-11,26H,1-2H3,(H2,23,24)
InChIKeyGZWZUUQHHRQNEO-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.03
Rot. Bonds4

About N-[4-[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide

N-[4-[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide (PubChem CID 18450949) has the molecular formula C22H18N4O3S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is N-[4-[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide
PubChem CID18450949
Molecular FormulaC22H18N4O3S2
Molecular Weight450.55 g/mol
Exact Mass450.08
IUPAC NameN-[4-[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide
SMILESCc1nc2cc(-c3csc4c(-c5ccc(NS(C)(=O)=O)cc5)cnc(N)c34)ccc2o1
InChIInChI=1S/C22H18N4O3S2/c1-12-25-18-9-14(5-8-19(18)29-12)17-11-30-21-16(10-24-22(23)20(17)21)13-3-6-15(7-4-13)26-31(2,27)28/h3-11,26H,1-2H3,(H2,23,24)
InChIKeyGZWZUUQHHRQNEO-UHFFFAOYSA-N
XLogP5.03
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide (CID 18450949) is N-[4-[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide is Cc1nc2cc(-c3csc4c(-c5ccc(NS(C)(=O)=O)cc5)cnc(N)c34)ccc2o1.
What is the InChIKey of N-[4-[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide?
The InChIKey is GZWZUUQHHRQNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S2/c1-12-25-18-9-14(5-8-19(18)29-12)17-11-30-21-16(10-24-22(23)20(17)21)13-3-6-15(7-4-13)26-31(2,27)28/h3-11,26H,1-2H3,(H2,23,24).
What are the key properties of N-[4-[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide?
N-[4-[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide has a molecular weight of 450.55 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-3-(2-methyl-1,3-benzoxazol-5-yl)thieno[3,2-c]pyridin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 18450949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).