2-(2-aminoethyl)-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide

C17H18N4O3S — CID 120635216

IUPAC2-(2-aminoethyl)-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESNCCc1nc(C(=O)Nc2ccc(CC3CC(=O)NC3=O)cc2)cs1
InChIInChI=1S/C17H18N4O3S/c18-6-5-15-20-13(9-25-15)17(24)19-12-3-1-10(2-4-12)7-11-8-14(22)21-16(11)23/h1-4,9,11H,5-8,18H2,(H,19,24)(H,21,22,23)
InChIKeyJVVIBKSWSSLDRB-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.10
Rot. Bonds6

About 2-(2-aminoethyl)-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide

2-(2-aminoethyl)-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 120635216) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID120635216
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name2-(2-aminoethyl)-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide
SMILESNCCc1nc(C(=O)Nc2ccc(CC3CC(=O)NC3=O)cc2)cs1
InChIInChI=1S/C17H18N4O3S/c18-6-5-15-20-13(9-25-15)17(24)19-12-3-1-10(2-4-12)7-11-8-14(22)21-16(11)23/h1-4,9,11H,5-8,18H2,(H,19,24)(H,21,22,23)
InChIKeyJVVIBKSWSSLDRB-UHFFFAOYSA-N
XLogP1.10
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 120617738
2-(2-aminoethyl)-N-(4-chloro-3-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 66388298
4-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-fluorobenzoic acid
CID 107795142
N-[4-[[(3R)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]-3-fluoro-4-methylbenzamide
CID 96507817
2-(2-aminoethyl)-N-[4-(azepane-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120624449
N-[4-[[(3S)-2,5-dioxopyrrolidin-3-yl]methyl]phenyl]-1H-indole-6-carboxamide
CID 98182970
2-(2-aminoethyl)-N-(1H-indazol-6-yl)-1,3-thiazole-4-carboxamide
CID 66390803
2-(2-aminoethyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 120619249
2-(2-aminoethyl)-N-(6-oxo-1-propyl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 66388692
2-(2-aminoethyl)-N-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 66390582
2-(aminomethyl)-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119869869
2-(2-aminoethyl)-N-[4-(2-methylpiperidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide
CID 120621026

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2-aminoethyl)-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide (CID 120635216) is 2-(2-aminoethyl)-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2-aminoethyl)-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2-aminoethyl)-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide is NCCc1nc(C(=O)Nc2ccc(CC3CC(=O)NC3=O)cc2)cs1.
What is the InChIKey of 2-(2-aminoethyl)-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is JVVIBKSWSSLDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c18-6-5-15-20-13(9-25-15)17(24)19-12-3-1-10(2-4-12)7-11-8-14(22)21-16(11)23/h1-4,9,11H,5-8,18H2,(H,19,24)(H,21,22,23).
What are the key properties of 2-(2-aminoethyl)-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide?
2-(2-aminoethyl)-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 358.42 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 120635216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).