4-[1-(5-cyclopropyl-1,3-thiazol-2-yl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-3-N,6-dimethyl-1-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide

About 4-[1-(5-cyclopropyl-1,3-thiazol-2-yl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-3-N,6-dimethyl-1-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide

4-[1-(5-cyclopropyl-1,3-thiazol-2-yl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-3-N,6-dimethyl-1-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide (PubChem CID 178150293) has the molecular formula C31H36N6O4S and a molecular weight of 588.73 g/mol. Its IUPAC name is 4-[1-(5-cyclopropyl-1,3-thiazol-2-yl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-3-N,6-dimethyl-1-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name	4-[1-(5-cyclopropyl-1,3-thiazol-2-yl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-3-N,6-dimethyl-1-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide
PubChem CID	178150293
Molecular Formula	C31H36N6O4S
Molecular Weight	588.73 g/mol
Exact Mass	588.25
IUPAC Name	4-[1-(5-cyclopropyl-1,3-thiazol-2-yl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-3-N,6-dimethyl-1-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide
SMILES	C=CC(=O)N1CCN(CC(Oc2cc(C)c(C(=O)Nc3ncccc3C)cc2C(=O)NC)c2ncc(C3CC3)s2)CC1
InChI	InChI=1S/C31H36N6O4S/c1-5-27(38)37-13-11-36(12-14-37)18-25(31-34-17-26(42-31)21-8-9-21)41-24-15-20(3)22(16-23(24)29(39)32-4)30(40)35-28-19(2)7-6-10-33-28/h5-7,10,15-17,21,25H,1,8-9,11-14,18H2,2-4H3,(H,32,39)(H,33,35,40)
InChIKey	UNQDUJWCFHAUHU-UHFFFAOYSA-N
XLogP	4.09
TPSA	116.76 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.73
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-cyclopropyl-1,3-thiazol-2-yl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-3-N,6-dimethyl-1-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide?

The IUPAC name of 4-[1-(5-cyclopropyl-1,3-thiazol-2-yl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-3-N,6-dimethyl-1-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide (CID 178150293) is 4-[1-(5-cyclopropyl-1,3-thiazol-2-yl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-3-N,6-dimethyl-1-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 4-[1-(5-cyclopropyl-1,3-thiazol-2-yl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-3-N,6-dimethyl-1-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide?

The canonical SMILES for 4-[1-(5-cyclopropyl-1,3-thiazol-2-yl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-3-N,6-dimethyl-1-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide is C=CC(=O)N1CCN(CC(Oc2cc(C)c(C(=O)Nc3ncccc3C)cc2C(=O)NC)c2ncc(C3CC3)s2)CC1.

What is the InChIKey of 4-[1-(5-cyclopropyl-1,3-thiazol-2-yl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-3-N,6-dimethyl-1-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide?

The InChIKey is UNQDUJWCFHAUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O4S/c1-5-27(38)37-13-11-36(12-14-37)18-25(31-34-17-26(42-31)21-8-9-21)41-24-15-20(3)22(16-23(24)29(39)32-4)30(40)35-28-19(2)7-6-10-33-28/h5-7,10,15-17,21,25H,1,8-9,11-14,18H2,2-4H3,(H,32,39)(H,33,35,40).

What are the key properties of 4-[1-(5-cyclopropyl-1,3-thiazol-2-yl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-3-N,6-dimethyl-1-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide?

4-[1-(5-cyclopropyl-1,3-thiazol-2-yl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-3-N,6-dimethyl-1-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide has a molecular weight of 588.73 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(5-cyclopropyl-1,3-thiazol-2-yl)-2-(4-prop-2-enoylpiperazin-1-yl)ethoxy]-3-N,6-dimethyl-1-N-(3-methyl-2-pyridinyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 178150293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).