5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[[1-[4-(3-oxomorpholin-4-yl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]methyl]thiophene-2-carboxamide

C33H30ClN5O5S — CID 59177851

IUPAC5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[[1-[4-(3-oxomorpholin-4-yl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(CN(Cc2cn(-c3ccc(N4CCOCC4=O)cc3)nc2-c2ccncc2)C(=O)c2ccc(Cl)s2)c(OC)c1
InChIInChI=1S/C33H30ClN5O5S/c1-42-27-8-3-23(28(17-27)43-2)18-37(33(41)29-9-10-30(34)45-29)19-24-20-39(36-32(24)22-11-13-35-14-12-22)26-6-4-25(5-7-26)38-15-16-44-21-31(38)40/h3-14,17,20H,15-16,18-19,21H2,1-2H3
InChIKeyZCTNTRPAGXFYPA-UHFFFAOYSA-N
MW644.15 g/mol
LogP5.87
Rot. Bonds10

About 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[[1-[4-(3-oxomorpholin-4-yl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[[1-[4-(3-oxomorpholin-4-yl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]methyl]thiophene-2-carboxamide (PubChem CID 59177851) has the molecular formula C33H30ClN5O5S and a molecular weight of 644.15 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[[1-[4-(3-oxomorpholin-4-yl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[[1-[4-(3-oxomorpholin-4-yl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]methyl]thiophene-2-carboxamide
PubChem CID59177851
Molecular FormulaC33H30ClN5O5S
Molecular Weight644.15 g/mol
Exact Mass643.17
IUPAC Name5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[[1-[4-(3-oxomorpholin-4-yl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(CN(Cc2cn(-c3ccc(N4CCOCC4=O)cc3)nc2-c2ccncc2)C(=O)c2ccc(Cl)s2)c(OC)c1
InChIInChI=1S/C33H30ClN5O5S/c1-42-27-8-3-23(28(17-27)43-2)18-37(33(41)29-9-10-30(34)45-29)19-24-20-39(36-32(24)22-11-13-35-14-12-22)26-6-4-25(5-7-26)38-15-16-44-21-31(38)40/h3-14,17,20H,15-16,18-19,21H2,1-2H3
InChIKeyZCTNTRPAGXFYPA-UHFFFAOYSA-N
XLogP5.87
TPSA99.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.15
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[[1-[4-(3-oxomorpholin-4-yl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]methyl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[[1-[4-(3-oxomorpholin-4-yl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[[1-[4-(3-oxomorpholin-4-yl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]methyl]thiophene-2-carboxamide (CID 59177851) is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[[1-[4-(3-oxomorpholin-4-yl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[[1-[4-(3-oxomorpholin-4-yl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[[1-[4-(3-oxomorpholin-4-yl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]methyl]thiophene-2-carboxamide is COc1ccc(CN(Cc2cn(-c3ccc(N4CCOCC4=O)cc3)nc2-c2ccncc2)C(=O)c2ccc(Cl)s2)c(OC)c1.
What is the InChIKey of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[[1-[4-(3-oxomorpholin-4-yl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]methyl]thiophene-2-carboxamide?
The InChIKey is ZCTNTRPAGXFYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClN5O5S/c1-42-27-8-3-23(28(17-27)43-2)18-37(33(41)29-9-10-30(34)45-29)19-24-20-39(36-32(24)22-11-13-35-14-12-22)26-6-4-25(5-7-26)38-15-16-44-21-31(38)40/h3-14,17,20H,15-16,18-19,21H2,1-2H3.
What are the key properties of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[[1-[4-(3-oxomorpholin-4-yl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]methyl]thiophene-2-carboxamide?
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[[1-[4-(3-oxomorpholin-4-yl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]methyl]thiophene-2-carboxamide has a molecular weight of 644.15 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[[1-[4-(3-oxomorpholin-4-yl)phenyl]-3-pyridin-4-ylpyrazol-4-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 59177851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).