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

C26H25ClN4O4S — CID 118112533

IUPACN-[(2-chloro-4-cyanophenyl)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(C#N)cc3Cl)s2)CC1
InChIInChI=1S/C26H25ClN4O4S/c1-16-11-23(32)35-17(2)24(16)26(34)31-9-7-30(8-10-31)15-20-5-6-22(36-20)25(33)29-14-19-4-3-18(13-28)12-21(19)27/h3-6,11-12H,7-10,14-15H2,1-2H3,(H,29,33)
InChIKeyOZOWEPFKOBDNTF-UHFFFAOYSA-N
MW525.03 g/mol
LogP3.73
Rot. Bonds6

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

N-[(2-chloro-4-cyanophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (PubChem CID 118112533) has the molecular formula C26H25ClN4O4S and a molecular weight of 525.03 g/mol. Its IUPAC name is N-[(2-chloro-4-cyanophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-cyanophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
PubChem CID118112533
Molecular FormulaC26H25ClN4O4S
Molecular Weight525.03 g/mol
Exact Mass524.13
IUPAC NameN-[(2-chloro-4-cyanophenyl)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(C#N)cc3Cl)s2)CC1
InChIInChI=1S/C26H25ClN4O4S/c1-16-11-23(32)35-17(2)24(16)26(34)31-9-7-30(8-10-31)15-20-5-6-22(36-20)25(33)29-14-19-4-3-18(13-28)12-21(19)27/h3-6,11-12H,7-10,14-15H2,1-2H3,(H,29,33)
InChIKeyOZOWEPFKOBDNTF-UHFFFAOYSA-N
XLogP3.73
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.03
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US9776991, Example 33
CID 118113012
US9776991, Example 60
CID 118112685
US9776991, Example 59
CID 118112526
US9776991, Example 61
CID 118112567
US9776991, Example 91
CID 118112731
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
tert-butyl N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]carbamate
CID 27842012

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-cyanophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(2-chloro-4-cyanophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (CID 118112533) is N-[(2-chloro-4-cyanophenyl)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-chloro-4-cyanophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2-chloro-4-cyanophenyl)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(C#N)cc3Cl)s2)CC1.
What is the InChIKey of N-[(2-chloro-4-cyanophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The InChIKey is OZOWEPFKOBDNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4S/c1-16-11-23(32)35-17(2)24(16)26(34)31-9-7-30(8-10-31)15-20-5-6-22(36-20)25(33)29-14-19-4-3-18(13-28)12-21(19)27/h3-6,11-12H,7-10,14-15H2,1-2H3,(H,29,33).
What are the key properties of N-[(2-chloro-4-cyanophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
N-[(2-chloro-4-cyanophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide has a molecular weight of 525.03 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-cyanophenyl)methyl]-5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).