2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

C20H25N3O2S — CID 1001442

IUPAC2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)sc1C(=O)N(C)C
InChIInChI=1S/C20H25N3O2S/c1-13-17(18(25)23(5)6)26-19(21-13)22-16(24)12-9-14-7-10-15(11-8-14)20(2,3)4/h7-12H,1-6H3,(H,21,22,24)/b12-9+
InChIKeyJBZOHVMCUUEGHT-FMIVXFBMSA-N
MW371.51 g/mol
LogP4.10
Rot. Bonds4

About 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (PubChem CID 1001442) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
PubChem CID1001442
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)sc1C(=O)N(C)C
InChIInChI=1S/C20H25N3O2S/c1-13-17(18(25)23(5)6)26-19(21-13)22-16(24)12-9-14-7-10-15(11-8-14)20(2,3)4/h7-12H,1-6H3,(H,21,22,24)/b12-9+
InChIKeyJBZOHVMCUUEGHT-FMIVXFBMSA-N
XLogP4.10
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (CID 1001442) is 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide is Cc1nc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)sc1C(=O)N(C)C.
What is the InChIKey of 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is JBZOHVMCUUEGHT-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-13-17(18(25)23(5)6)26-19(21-13)22-16(24)12-9-14-7-10-15(11-8-14)20(2,3)4/h7-12H,1-6H3,(H,21,22,24)/b12-9+.
What are the key properties of 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 371.51 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 1001442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).