N-[(2-chloro-4-cyanophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide

C21H23ClN4O3S — CID 118112567

IUPACN-[(2-chloro-4-cyanophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESCC(O)C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccc(C#N)cc3Cl)s2)CC1
InChIInChI=1S/C21H23ClN4O3S/c1-14(27)21(29)26-8-6-25(7-9-26)13-17-4-5-19(30-17)20(28)24-12-16-3-2-15(11-23)10-18(16)22/h2-5,10,14,27H,6-9,12-13H2,1H3,(H,24,28)
InChIKeyBOJPFEQXZOXWCG-UHFFFAOYSA-N
MW446.96 g/mol
LogP2.23
Rot. Bonds6

About N-[(2-chloro-4-cyanophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide

N-[(2-chloro-4-cyanophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (PubChem CID 118112567) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is N-[(2-chloro-4-cyanophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-cyanophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
PubChem CID118112567
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC NameN-[(2-chloro-4-cyanophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESCC(O)C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccc(C#N)cc3Cl)s2)CC1
InChIInChI=1S/C21H23ClN4O3S/c1-14(27)21(29)26-8-6-25(7-9-26)13-17-4-5-19(30-17)20(28)24-12-16-3-2-15(11-23)10-18(16)22/h2-5,10,14,27H,6-9,12-13H2,1H3,(H,24,28)
InChIKeyBOJPFEQXZOXWCG-UHFFFAOYSA-N
XLogP2.23
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US9776991, Example 20
CID 118112803
US9776991, Example 80
CID 118112533
4-[5-[2-chloro-4-[(3R)-3-fluoro-4-hydroxypiperidine-1-carbonyl]phenyl]thiophen-3-yl]-3-hydroxy-1H-pyridin-2-one
CID 156379880
4-[5-[2-chloro-4-(3-fluoro-4-hydroxypiperidine-1-carbonyl)phenyl]thiophen-3-yl]-3-hydroxy-1H-pyridin-2-one
CID 156379996
4-[5-[2-chloro-4-[(3S,4S)-3-fluoro-4-hydroxypiperidine-1-carbonyl]phenyl]thiophen-3-yl]-3-hydroxy-1H-pyridin-2-one
CID 156380028
2-chloro-4-(5-ethylthiophen-2-yl)-N-(2-hydroxyethyl)benzamide
CID 66792494
4-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]thiophen-3-yl]-3-hydroxy-1H-pyridin-2-one
CID 156379993
1-[5-[4-[(3-Chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]ethanone
CID 9092839
4-[4-[(5-Chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]benzonitrile
CID 17449034
N-[[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]acetamide
CID 18114915
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-4,5-dimethylthiophene-2-carboxamide
CID 46412315
[4-[[(5-Chlorothiophen-2-yl)methylamino]methyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 48095372

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-cyanophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(2-chloro-4-cyanophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (CID 118112567) is N-[(2-chloro-4-cyanophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-cyanophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2-chloro-4-cyanophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide is CC(O)C(=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-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The InChIKey is BOJPFEQXZOXWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-14(27)21(29)26-8-6-25(7-9-26)13-17-4-5-19(30-17)20(28)24-12-16-3-2-15(11-23)10-18(16)22/h2-5,10,14,27H,6-9,12-13H2,1H3,(H,24,28).
What are the key properties of N-[(2-chloro-4-cyanophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
N-[(2-chloro-4-cyanophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide has a molecular weight of 446.96 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-cyanophenyl)methyl]-5-[[4-(2-hydroxypropanoyl)piperazin-1-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).