N-[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]thieno[3,2-b]thiophene-5-carboxamide

C26H24N2O4S3 — CID 171684721

IUPACN-[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]thieno[3,2-b]thiophene-5-carboxamide
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCC(c3ccc(NC(=O)c4cc5sccc5s4)cc3)CC2)c1
InChIInChI=1S/C26H24N2O4S3/c1-35(31,32)21-4-2-3-19(15-21)26(30)28-12-9-18(10-13-28)17-5-7-20(8-6-17)27-25(29)24-16-23-22(34-24)11-14-33-23/h2-8,11,14-16,18H,9-10,12-13H2,1H3,(H,27,29)
InChIKeyBPKDCLUVTLXLML-UHFFFAOYSA-N
MW524.69 g/mol
LogP5.64
Rot. Bonds5

About N-[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]thieno[3,2-b]thiophene-5-carboxamide

N-[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]thieno[3,2-b]thiophene-5-carboxamide (PubChem CID 171684721) has the molecular formula C26H24N2O4S3 and a molecular weight of 524.69 g/mol. Its IUPAC name is N-[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]thieno[3,2-b]thiophene-5-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]thieno[3,2-b]thiophene-5-carboxamide
PubChem CID171684721
Molecular FormulaC26H24N2O4S3
Molecular Weight524.69 g/mol
Exact Mass524.09
IUPAC NameN-[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]thieno[3,2-b]thiophene-5-carboxamide
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCC(c3ccc(NC(=O)c4cc5sccc5s4)cc3)CC2)c1
InChIInChI=1S/C26H24N2O4S3/c1-35(31,32)21-4-2-3-19(15-21)26(30)28-12-9-18(10-13-28)17-5-7-20(8-6-17)27-25(29)24-16-23-22(34-24)11-14-33-23/h2-8,11,14-16,18H,9-10,12-13H2,1H3,(H,27,29)
InChIKeyBPKDCLUVTLXLML-UHFFFAOYSA-N
XLogP5.64
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[1-[4-(cyclopropylmethoxy)benzoyl]piperidin-4-yl]phenyl]-3-methylsulfonylbenzamide
CID 171685436
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 9218663
[4-(ethylamino)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 60819092
4-fluoro-N-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]benzamide
CID 32507574
N-[4-[1-(3-fluoro-4-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]quinoline-6-carboxamide
CID 171678356
N-(3-methylsulfonylphenyl)-2-oxo-2-(4-phenylpiperidin-1-yl)acetamide
CID 75526156
(3-aminoazetidin-1-yl)-(3-methylsulfonylphenyl)methanone
CID 63753281
1-(3-methylsulfonylbenzoyl)piperidin-4-one
CID 22397490
(4-phenylpiperidin-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 24660134
N-[4-[1-(3-fluoro-4-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]-1H-indole-7-carboxamide
CID 171681802
N-[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 119563326
N-[2-methyl-5-[4-(4-methylsulfonylphenyl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 25153153

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]thieno[3,2-b]thiophene-5-carboxamide?
The IUPAC name of N-[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]thieno[3,2-b]thiophene-5-carboxamide (CID 171684721) is N-[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]thieno[3,2-b]thiophene-5-carboxamide.
What is the SMILES notation for N-[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]thieno[3,2-b]thiophene-5-carboxamide?
The canonical SMILES for N-[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]thieno[3,2-b]thiophene-5-carboxamide is CS(=O)(=O)c1cccc(C(=O)N2CCC(c3ccc(NC(=O)c4cc5sccc5s4)cc3)CC2)c1.
What is the InChIKey of N-[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]thieno[3,2-b]thiophene-5-carboxamide?
The InChIKey is BPKDCLUVTLXLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S3/c1-35(31,32)21-4-2-3-19(15-21)26(30)28-12-9-18(10-13-28)17-5-7-20(8-6-17)27-25(29)24-16-23-22(34-24)11-14-33-23/h2-8,11,14-16,18H,9-10,12-13H2,1H3,(H,27,29).
What are the key properties of N-[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]thieno[3,2-b]thiophene-5-carboxamide?
N-[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]thieno[3,2-b]thiophene-5-carboxamide has a molecular weight of 524.69 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3-methylsulfonylbenzoyl)piperidin-4-yl]phenyl]thieno[3,2-b]thiophene-5-carboxamide is sourced from PubChem (CID 171684721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).