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

C25H25Cl2N3O4S — CID 118112731

IUPACN-[(2,3-dichlorophenyl)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)NCc3cccc(Cl)c3Cl)s2)CC1
InChIInChI=1S/C25H25Cl2N3O4S/c1-15-12-21(31)34-16(2)22(15)25(33)30-10-8-29(9-11-30)14-18-6-7-20(35-18)24(32)28-13-17-4-3-5-19(26)23(17)27/h3-7,12H,8-11,13-14H2,1-2H3,(H,28,32)
InChIKeyGAVGQRGYVVYMRR-UHFFFAOYSA-N
MW534.47 g/mol
LogP4.51
Rot. Bonds6

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

N-[(2,3-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (PubChem CID 118112731) has the molecular formula C25H25Cl2N3O4S and a molecular weight of 534.47 g/mol. Its IUPAC name is N-[(2,3-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2,3-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
PubChem CID118112731
Molecular FormulaC25H25Cl2N3O4S
Molecular Weight534.47 g/mol
Exact Mass533.09
IUPAC NameN-[(2,3-dichlorophenyl)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)NCc3cccc(Cl)c3Cl)s2)CC1
InChIInChI=1S/C25H25Cl2N3O4S/c1-15-12-21(31)34-16(2)22(15)25(33)30-10-8-29(9-11-30)14-18-6-7-20(35-18)24(32)28-13-17-4-3-5-19(26)23(17)27/h3-7,12H,8-11,13-14H2,1-2H3,(H,28,32)
InChIKeyGAVGQRGYVVYMRR-UHFFFAOYSA-N
XLogP4.51
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US9776991, Example 60
CID 118112685
US9776991, Example 59
CID 118112526
US9776991, Example 80
CID 118112533
N-[(4-chloro-2-fluorophenyl)methyl]-5-[[4-(5,7-dimethyl-2-oxo-3H-oxepine-6-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
CID 123868600
N-[1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl]-5-methylthiophene-2-carboxamide
CID 22257664
N-[1-[4-[(2,3-dichlorophenyl)methyl]piperidin-1-yl]-3-methylbutan-2-yl]-5-methylthiophene-2-carboxamide;hydrochloride
CID 69550652
(E)-3-(2,3-dichlorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9022793
1-[5-[4-[(3-Chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]ethanone
CID 9092839
3,4-dichloro-N-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]benzamide
CID 9180778
N-[(2S)-1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-2-yl]-5-methylthiophene-2-carboxamide
CID 18346080
[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 29958095
2-[(2,3-Dichlorophenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 33060188

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(2,3-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (CID 118112731) is N-[(2,3-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2,3-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2,3-dichlorophenyl)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)NCc3cccc(Cl)c3Cl)s2)CC1.
What is the InChIKey of N-[(2,3-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The InChIKey is GAVGQRGYVVYMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O4S/c1-15-12-21(31)34-16(2)22(15)25(33)30-10-8-29(9-11-30)14-18-6-7-20(35-18)24(32)28-13-17-4-3-5-19(26)23(17)27/h3-7,12H,8-11,13-14H2,1-2H3,(H,28,32).
What are the key properties of N-[(2,3-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
N-[(2,3-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide has a molecular weight of 534.47 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dichlorophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).