3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(2,4-dimethoxybenzoyl)pyrazol-1-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one

C28H30ClN5O5S — CID 172729112

IUPAC3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(2,4-dimethoxybenzoyl)pyrazol-1-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one
SMILESCOc1ccc(C(=O)c2cc(NCc3ccc(Cl)s3)n(-c3cccn(CCN4CCOCC4)c3=O)n2)c(OC)c1
InChIInChI=1S/C28H30ClN5O5S/c1-37-19-5-7-21(24(16-19)38-2)27(35)22-17-26(30-18-20-6-8-25(29)40-20)34(31-22)23-4-3-9-33(28(23)36)11-10-32-12-14-39-15-13-32/h3-9,16-17,30H,10-15,18H2,1-2H3
InChIKeyHOALBUYNJKOCOY-UHFFFAOYSA-N
MW584.10 g/mol
LogP3.94
Rot. Bonds11

About 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(2,4-dimethoxybenzoyl)pyrazol-1-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one

3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(2,4-dimethoxybenzoyl)pyrazol-1-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one (PubChem CID 172729112) has the molecular formula C28H30ClN5O5S and a molecular weight of 584.10 g/mol. Its IUPAC name is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(2,4-dimethoxybenzoyl)pyrazol-1-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(2,4-dimethoxybenzoyl)pyrazol-1-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one
PubChem CID172729112
Molecular FormulaC28H30ClN5O5S
Molecular Weight584.10 g/mol
Exact Mass583.17
IUPAC Name3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(2,4-dimethoxybenzoyl)pyrazol-1-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one
SMILESCOc1ccc(C(=O)c2cc(NCc3ccc(Cl)s3)n(-c3cccn(CCN4CCOCC4)c3=O)n2)c(OC)c1
InChIInChI=1S/C28H30ClN5O5S/c1-37-19-5-7-21(24(16-19)38-2)27(35)22-17-26(30-18-20-6-8-25(29)40-20)34(31-22)23-4-3-9-33(28(23)36)11-10-32-12-14-39-15-13-32/h3-9,16-17,30H,10-15,18H2,1-2H3
InChIKeyHOALBUYNJKOCOY-UHFFFAOYSA-N
XLogP3.94
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.10
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(thiophene-2-carbonyl)pyrazol-1-yl]-1-(2-methoxyethyl)pyridin-2-one
CID 172799176
1-(2,4-dimethoxyphenyl)-2-morpholin-4-ylethanone
CID 82050526
3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)pyrazol-3-yl]-1-(thiophen-2-ylmethyl)pyridin-2-one
CID 133081228
2,5-dimethoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 51072890
3-(2,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-N-(3-morpholin-4-ylpropyl)pyrazole-5-carboxamide
CID 42758958
2,4-dimethoxy-N-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 2996444
2,4-dimethoxy-N-(2-morpholin-4-ylethyl)-N-(oxan-4-yl)benzamide
CID 90607312
[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 71543778
[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-1-ium-4-ylpyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 152888843
N-(2,4-dimethoxyphenyl)-3-morpholin-4-ylpropanamide
CID 772656
2-(difluoromethoxy)-4-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 119045783
(4E,5R)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 98353758

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(2,4-dimethoxybenzoyl)pyrazol-1-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one?
The IUPAC name of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(2,4-dimethoxybenzoyl)pyrazol-1-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one (CID 172729112) is 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(2,4-dimethoxybenzoyl)pyrazol-1-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one.
What is the SMILES notation for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(2,4-dimethoxybenzoyl)pyrazol-1-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one?
The canonical SMILES for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(2,4-dimethoxybenzoyl)pyrazol-1-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one is COc1ccc(C(=O)c2cc(NCc3ccc(Cl)s3)n(-c3cccn(CCN4CCOCC4)c3=O)n2)c(OC)c1.
What is the InChIKey of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(2,4-dimethoxybenzoyl)pyrazol-1-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one?
The InChIKey is HOALBUYNJKOCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O5S/c1-37-19-5-7-21(24(16-19)38-2)27(35)22-17-26(30-18-20-6-8-25(29)40-20)34(31-22)23-4-3-9-33(28(23)36)11-10-32-12-14-39-15-13-32/h3-9,16-17,30H,10-15,18H2,1-2H3.
What are the key properties of 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(2,4-dimethoxybenzoyl)pyrazol-1-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one?
3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(2,4-dimethoxybenzoyl)pyrazol-1-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one has a molecular weight of 584.10 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-chlorothiophen-2-yl)methylamino]-3-(2,4-dimethoxybenzoyl)pyrazol-1-yl]-1-(2-morpholin-4-ylethyl)pyridin-2-one is sourced from PubChem (CID 172729112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).