N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide

C24H26N6O3S2 — CID 134518016

IUPACN-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cnn(C)c4)s3)c(C)cc2C)CC1
InChIInChI=1S/C24H26N6O3S2/c1-5-20(31)29-6-8-30(9-7-29)23(33)18-11-19(16(3)10-15(18)2)34-21-13-25-24(35-21)27-22(32)17-12-26-28(4)14-17/h5,10-14H,1,6-9H2,2-4H3,(H,25,27,32)
InChIKeyXFLVXPLUYCMHIV-UHFFFAOYSA-N
MW510.65 g/mol
LogP3.37
Rot. Bonds6

About N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide

N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 134518016) has the molecular formula C24H26N6O3S2 and a molecular weight of 510.65 g/mol. Its IUPAC name is N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide
PubChem CID134518016
Molecular FormulaC24H26N6O3S2
Molecular Weight510.65 g/mol
Exact Mass510.15
IUPAC NameN-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cnn(C)c4)s3)c(C)cc2C)CC1
InChIInChI=1S/C24H26N6O3S2/c1-5-20(31)29-6-8-30(9-7-29)23(33)18-11-19(16(3)10-15(18)2)34-21-13-25-24(35-21)27-22(32)17-12-26-28(4)14-17/h5,10-14H,1,6-9H2,2-4H3,(H,25,27,32)
InChIKeyXFLVXPLUYCMHIV-UHFFFAOYSA-N
XLogP3.37
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.65
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide (CID 134518016) is N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide is C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)c4cnn(C)c4)s3)c(C)cc2C)CC1.
What is the InChIKey of N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is XFLVXPLUYCMHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S2/c1-5-20(31)29-6-8-30(9-7-29)23(33)18-11-19(16(3)10-15(18)2)34-21-13-25-24(35-21)27-22(32)17-12-26-28(4)14-17/h5,10-14H,1,6-9H2,2-4H3,(H,25,27,32).
What are the key properties of N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide?
N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 510.65 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2,4-dimethyl-5-(4-prop-2-enoylpiperazine-1-carbonyl)phenyl]sulfanyl-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 134518016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).