N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide

C25H25ClFN3O4S — CID 118112685

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESCc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3F)s2)CC1
InChIInChI=1S/C25H25ClFN3O4S/c1-15-11-22(31)34-16(2)23(15)25(33)30-9-7-29(8-10-30)14-19-5-6-21(35-19)24(32)28-13-17-3-4-18(26)12-20(17)27/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,28,32)
InChIKeyYNKWNVQBSNCVOK-UHFFFAOYSA-N
MW518.01 g/mol
LogP4.00
Rot. Bonds6

About N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide

N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (PubChem CID 118112685) has the molecular formula C25H25ClFN3O4S and a molecular weight of 518.01 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
PubChem CID118112685
Molecular FormulaC25H25ClFN3O4S
Molecular Weight518.01 g/mol
Exact Mass517.12
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESCc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3F)s2)CC1
InChIInChI=1S/C25H25ClFN3O4S/c1-15-11-22(31)34-16(2)23(15)25(33)30-9-7-29(8-10-30)14-19-5-6-21(35-19)24(32)28-13-17-3-4-18(26)12-20(17)27/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,28,32)
InChIKeyYNKWNVQBSNCVOK-UHFFFAOYSA-N
XLogP4.00
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.01
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

US9776991, Example 36
CID 118112542
US9776991, Example 33
CID 118113012
US9776991, Example 43
CID 118112664
US9776991, Example 131
CID 118112978
US9776991, Example 59
CID 118112526
US9776991, Example 80
CID 118112533
US9776991, Example 91
CID 118112731
5-acetyl-N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]thiophene-2-carboxamide
CID 24791218
4-chloro-2-fluoro-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 45865496
5-chloro-N-((1-(2-fluorobenzoyl)piperidin-4-yl)methyl)thiophene-2-carboxamide
CID 49693243
1-[5-[4-[(4-Chlorophenyl)-phenylmethyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate
CID 87352839
1-[5-[4-[(3-Chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate
CID 121300126

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (CID 118112685) is N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide is Cc1cc(=O)oc(C)c1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc3F)s2)CC1.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The InChIKey is YNKWNVQBSNCVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O4S/c1-15-11-22(31)34-16(2)23(15)25(33)30-9-7-29(8-10-30)14-19-5-6-21(35-19)24(32)28-13-17-3-4-18(26)12-20(17)27/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,28,32).
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide has a molecular weight of 518.01 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).