N-[2-(cyclopropanecarbonylamino)ethyl]-2-(2,4-dimethylphenyl)-1,3-thiazole-5-carboxamide

C18H21N3O2S — CID 48983094

IUPACN-[2-(cyclopropanecarbonylamino)ethyl]-2-(2,4-dimethylphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(-c2ncc(C(=O)NCCNC(=O)C3CC3)s2)c(C)c1
InChIInChI=1S/C18H21N3O2S/c1-11-3-6-14(12(2)9-11)18-21-10-15(24-18)17(23)20-8-7-19-16(22)13-4-5-13/h3,6,9-10,13H,4-5,7-8H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyPZLMWYMFNLWUQP-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.68
Rot. Bonds6

About N-[2-(cyclopropanecarbonylamino)ethyl]-2-(2,4-dimethylphenyl)-1,3-thiazole-5-carboxamide

N-[2-(cyclopropanecarbonylamino)ethyl]-2-(2,4-dimethylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 48983094) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[2-(cyclopropanecarbonylamino)ethyl]-2-(2,4-dimethylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclopropanecarbonylamino)ethyl]-2-(2,4-dimethylphenyl)-1,3-thiazole-5-carboxamide
PubChem CID48983094
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-[2-(cyclopropanecarbonylamino)ethyl]-2-(2,4-dimethylphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(-c2ncc(C(=O)NCCNC(=O)C3CC3)s2)c(C)c1
InChIInChI=1S/C18H21N3O2S/c1-11-3-6-14(12(2)9-11)18-21-10-15(24-18)17(23)20-8-7-19-16(22)13-4-5-13/h3,6,9-10,13H,4-5,7-8H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyPZLMWYMFNLWUQP-UHFFFAOYSA-N
XLogP2.68
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropanecarbonylamino)ethyl]-2-(2,4-dimethylphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(cyclopropanecarbonylamino)ethyl]-2-(2,4-dimethylphenyl)-1,3-thiazole-5-carboxamide (CID 48983094) is N-[2-(cyclopropanecarbonylamino)ethyl]-2-(2,4-dimethylphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(cyclopropanecarbonylamino)ethyl]-2-(2,4-dimethylphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(cyclopropanecarbonylamino)ethyl]-2-(2,4-dimethylphenyl)-1,3-thiazole-5-carboxamide is Cc1ccc(-c2ncc(C(=O)NCCNC(=O)C3CC3)s2)c(C)c1.
What is the InChIKey of N-[2-(cyclopropanecarbonylamino)ethyl]-2-(2,4-dimethylphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is PZLMWYMFNLWUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-11-3-6-14(12(2)9-11)18-21-10-15(24-18)17(23)20-8-7-19-16(22)13-4-5-13/h3,6,9-10,13H,4-5,7-8H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of N-[2-(cyclopropanecarbonylamino)ethyl]-2-(2,4-dimethylphenyl)-1,3-thiazole-5-carboxamide?
N-[2-(cyclopropanecarbonylamino)ethyl]-2-(2,4-dimethylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropanecarbonylamino)ethyl]-2-(2,4-dimethylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 48983094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).