acetonitrile;tert-butyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate;3-(1-methylpyrazol-4-yl)-N-(methylsulfanylmethyl)benzamide

C27H36N6O4S2 — CID 168974191

IUPACacetonitrile;tert-butyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate;3-(1-methylpyrazol-4-yl)-N-(methylsulfanylmethyl)benzamide
SMILESCC#N.CCC(=O)Nc1nc(C)c(C(=O)OC(C)(C)C)s1.CSCNC(=O)c1cccc(-c2cnn(C)c2)c1
InChIInChI=1S/C13H15N3OS.C12H18N2O3S.C2H3N/c1-16-8-12(7-15-16)10-4-3-5-11(6-10)13(17)14-9-18-2;1-6-8(15)14-11-13-7(2)9(18-11)10(16)17-12(3,4)5;1-2-3/h3-8H,9H2,1-2H3,(H,14,17);6H2,1-5H3,(H,13,14,15);1H3
InChIKeyHBQXSCBEAYVDNR-UHFFFAOYSA-N
MW572.76 g/mol
LogP5.42
Rot. Bonds7

About acetonitrile;tert-butyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate;3-(1-methylpyrazol-4-yl)-N-(methylsulfanylmethyl)benzamide

acetonitrile;tert-butyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate;3-(1-methylpyrazol-4-yl)-N-(methylsulfanylmethyl)benzamide (PubChem CID 168974191) has the molecular formula C27H36N6O4S2 and a molecular weight of 572.76 g/mol. Its IUPAC name is acetonitrile;tert-butyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate;3-(1-methylpyrazol-4-yl)-N-(methylsulfanylmethyl)benzamide.

Molecular Properties

Compound Nameacetonitrile;tert-butyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate;3-(1-methylpyrazol-4-yl)-N-(methylsulfanylmethyl)benzamide
PubChem CID168974191
Molecular FormulaC27H36N6O4S2
Molecular Weight572.76 g/mol
Exact Mass572.22
IUPAC Nameacetonitrile;tert-butyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate;3-(1-methylpyrazol-4-yl)-N-(methylsulfanylmethyl)benzamide
SMILESCC#N.CCC(=O)Nc1nc(C)c(C(=O)OC(C)(C)C)s1.CSCNC(=O)c1cccc(-c2cnn(C)c2)c1
InChIInChI=1S/C13H15N3OS.C12H18N2O3S.C2H3N/c1-16-8-12(7-15-16)10-4-3-5-11(6-10)13(17)14-9-18-2;1-6-8(15)14-11-13-7(2)9(18-11)10(16)17-12(3,4)5;1-2-3/h3-8H,9H2,1-2H3,(H,14,17);6H2,1-5H3,(H,13,14,15);1H3
InChIKeyHBQXSCBEAYVDNR-UHFFFAOYSA-N
XLogP5.42
TPSA139.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.76
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze acetonitrile;tert-butyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate;3-(1-methylpyrazol-4-yl)-N-(methylsulfanylmethyl)benzamide 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 acetonitrile;tert-butyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate;3-(1-methylpyrazol-4-yl)-N-(methylsulfanylmethyl)benzamide?
The IUPAC name of acetonitrile;tert-butyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate;3-(1-methylpyrazol-4-yl)-N-(methylsulfanylmethyl)benzamide (CID 168974191) is acetonitrile;tert-butyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate;3-(1-methylpyrazol-4-yl)-N-(methylsulfanylmethyl)benzamide.
What is the SMILES notation for acetonitrile;tert-butyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate;3-(1-methylpyrazol-4-yl)-N-(methylsulfanylmethyl)benzamide?
The canonical SMILES for acetonitrile;tert-butyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate;3-(1-methylpyrazol-4-yl)-N-(methylsulfanylmethyl)benzamide is CC#N.CCC(=O)Nc1nc(C)c(C(=O)OC(C)(C)C)s1.CSCNC(=O)c1cccc(-c2cnn(C)c2)c1.
What is the InChIKey of acetonitrile;tert-butyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate;3-(1-methylpyrazol-4-yl)-N-(methylsulfanylmethyl)benzamide?
The InChIKey is HBQXSCBEAYVDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS.C12H18N2O3S.C2H3N/c1-16-8-12(7-15-16)10-4-3-5-11(6-10)13(17)14-9-18-2;1-6-8(15)14-11-13-7(2)9(18-11)10(16)17-12(3,4)5;1-2-3/h3-8H,9H2,1-2H3,(H,14,17);6H2,1-5H3,(H,13,14,15);1H3.
What are the key properties of acetonitrile;tert-butyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate;3-(1-methylpyrazol-4-yl)-N-(methylsulfanylmethyl)benzamide?
acetonitrile;tert-butyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate;3-(1-methylpyrazol-4-yl)-N-(methylsulfanylmethyl)benzamide has a molecular weight of 572.76 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;tert-butyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate;3-(1-methylpyrazol-4-yl)-N-(methylsulfanylmethyl)benzamide is sourced from PubChem (CID 168974191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).