5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-1-[2-(1,2-oxazol-5-yl)-2-oxoethyl]pyridin-2-one

C27H29ClN6O5S — CID 118960003

IUPAC5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-1-[2-(1,2-oxazol-5-yl)-2-oxoethyl]pyridin-2-one
SMILESCC(C)(C)C(=O)n1nc(-c2cc(N3CCOCC3)c(=O)n(CC(=O)c3ccno3)c2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C27H29ClN6O5S/c1-27(2,3)26(37)34-24(29-14-18-4-5-23(28)40-18)13-19(31-34)17-12-20(32-8-10-38-11-9-32)25(36)33(15-17)16-21(35)22-6-7-30-39-22/h4-7,12-13,15,29H,8-11,14,16H2,1-3H3
InChIKeyMYNOCKLETPBZHR-UHFFFAOYSA-N
MW585.09 g/mol
LogP4.43
Rot. Bonds8

About 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-1-[2-(1,2-oxazol-5-yl)-2-oxoethyl]pyridin-2-one

5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-1-[2-(1,2-oxazol-5-yl)-2-oxoethyl]pyridin-2-one (PubChem CID 118960003) has the molecular formula C27H29ClN6O5S and a molecular weight of 585.09 g/mol. Its IUPAC name is 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-1-[2-(1,2-oxazol-5-yl)-2-oxoethyl]pyridin-2-one.

Molecular Properties

Compound Name5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-1-[2-(1,2-oxazol-5-yl)-2-oxoethyl]pyridin-2-one
PubChem CID118960003
Molecular FormulaC27H29ClN6O5S
Molecular Weight585.09 g/mol
Exact Mass584.16
IUPAC Name5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-1-[2-(1,2-oxazol-5-yl)-2-oxoethyl]pyridin-2-one
SMILESCC(C)(C)C(=O)n1nc(-c2cc(N3CCOCC3)c(=O)n(CC(=O)c3ccno3)c2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C27H29ClN6O5S/c1-27(2,3)26(37)34-24(29-14-18-4-5-23(28)40-18)13-19(31-34)17-12-20(32-8-10-38-11-9-32)25(36)33(15-17)16-21(35)22-6-7-30-39-22/h4-7,12-13,15,29H,8-11,14,16H2,1-3H3
InChIKeyMYNOCKLETPBZHR-UHFFFAOYSA-N
XLogP4.43
TPSA124.49 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.09
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-1-[2-(1,2-oxazol-5-yl)-2-oxoethyl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-1-[2-(1,2-oxazol-5-yl)-2-oxoethyl]pyridin-2-one?
The IUPAC name of 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-1-[2-(1,2-oxazol-5-yl)-2-oxoethyl]pyridin-2-one (CID 118960003) is 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-1-[2-(1,2-oxazol-5-yl)-2-oxoethyl]pyridin-2-one.
What is the SMILES notation for 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-1-[2-(1,2-oxazol-5-yl)-2-oxoethyl]pyridin-2-one?
The canonical SMILES for 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-1-[2-(1,2-oxazol-5-yl)-2-oxoethyl]pyridin-2-one is CC(C)(C)C(=O)n1nc(-c2cc(N3CCOCC3)c(=O)n(CC(=O)c3ccno3)c2)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-1-[2-(1,2-oxazol-5-yl)-2-oxoethyl]pyridin-2-one?
The InChIKey is MYNOCKLETPBZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O5S/c1-27(2,3)26(37)34-24(29-14-18-4-5-23(28)40-18)13-19(31-34)17-12-20(32-8-10-38-11-9-32)25(36)33(15-17)16-21(35)22-6-7-30-39-22/h4-7,12-13,15,29H,8-11,14,16H2,1-3H3.
What are the key properties of 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-1-[2-(1,2-oxazol-5-yl)-2-oxoethyl]pyridin-2-one?
5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-1-[2-(1,2-oxazol-5-yl)-2-oxoethyl]pyridin-2-one has a molecular weight of 585.09 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-3-morpholin-4-yl-1-[2-(1,2-oxazol-5-yl)-2-oxoethyl]pyridin-2-one is sourced from PubChem (CID 118960003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).