N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

C25H31N5O6S2 — CID 4277943

IUPACN-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC(=O)NNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C25H31N5O6S2/c1-15-6-4-5-12-30(15)38(35,36)19-9-7-18(8-10-19)23(33)26-25-22(24(34)28-27-16(2)31)20-11-13-29(17(3)32)14-21(20)37-25/h7-10,15H,4-6,11-14H2,1-3H3,(H,26,33)(H,27,31)(H,28,34)
InChIKeyCBXCNTMBICPJPK-UHFFFAOYSA-N
MW561.69 g/mol
LogP2.25
Rot. Bonds5

About N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 4277943) has the molecular formula C25H31N5O6S2 and a molecular weight of 561.69 g/mol. Its IUPAC name is N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID4277943
Molecular FormulaC25H31N5O6S2
Molecular Weight561.69 g/mol
Exact Mass561.17
IUPAC NameN-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC(=O)NNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2c1CCN(C(C)=O)C2
InChIInChI=1S/C25H31N5O6S2/c1-15-6-4-5-12-30(15)38(35,36)19-9-7-18(8-10-19)23(33)26-25-22(24(34)28-27-16(2)31)20-11-13-29(17(3)32)14-21(20)37-25/h7-10,15H,4-6,11-14H2,1-3H3,(H,26,33)(H,27,31)(H,28,34)
InChIKeyCBXCNTMBICPJPK-UHFFFAOYSA-N
XLogP2.25
TPSA144.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.69
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 4122887
N-[3-(acetamidocarbamoyl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4549984
N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 4052374
6-acetyl-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-N-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4614006
ethyl 3-(acetamidocarbamoyl)-2-[[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 5219641
N-methyl-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 16825453
ethyl 6-methyl-2-[[4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 40855253
N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(propan-2-yl)sulfamoyl]benzamide
CID 3470919
methyl 2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4127110
6-acetyl-N-(methylcarbamoyl)-2-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 4131281
6-acetyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3495362
6-acetyl-2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-N-(dimethylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3335123

Frequently Asked Questions

What is the IUPAC name of N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (CID 4277943) is N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is CC(=O)NNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3C)cc2)sc2c1CCN(C(C)=O)C2.
What is the InChIKey of N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is CBXCNTMBICPJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O6S2/c1-15-6-4-5-12-30(15)38(35,36)19-9-7-18(8-10-19)23(33)26-25-22(24(34)28-27-16(2)31)20-11-13-29(17(3)32)14-21(20)37-25/h7-10,15H,4-6,11-14H2,1-3H3,(H,26,33)(H,27,31)(H,28,34).
What are the key properties of N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 561.69 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 4277943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).