2-(2-aminoethyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide

C18H23N5O2S — CID 120624899

IUPAC2-(2-aminoethyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESNCCc1nc(C(=O)NCc2cccc(NC(=O)N3CCCC3)c2)cs1
InChIInChI=1S/C18H23N5O2S/c19-7-6-16-22-15(12-26-16)17(24)20-11-13-4-3-5-14(10-13)21-18(25)23-8-1-2-9-23/h3-5,10,12H,1-2,6-9,11,19H2,(H,20,24)(H,21,25)
InChIKeyBPHMKIWNSIVOST-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.20
Rot. Bonds6

About 2-(2-aminoethyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide

2-(2-aminoethyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 120624899) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID120624899
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name2-(2-aminoethyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESNCCc1nc(C(=O)NCc2cccc(NC(=O)N3CCCC3)c2)cs1
InChIInChI=1S/C18H23N5O2S/c19-7-6-16-22-15(12-26-16)17(24)20-11-13-4-3-5-14(10-13)21-18(25)23-8-1-2-9-23/h3-5,10,12H,1-2,6-9,11,19H2,(H,20,24)(H,21,25)
InChIKeyBPHMKIWNSIVOST-UHFFFAOYSA-N
XLogP2.20
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-acetamidophenyl)methyl]-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 120620223
2-(2-aminoethyl)-N-[[3-(cyclohexanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120624288
2-(aminomethyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119710762
2-(2-aminoethyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 120641088
2-(2-aminoethyl)-N-[1-(phenylcarbamoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 120619547
2-(2-aminoethyl)-N-[[3-(methylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 120621953
2-(2-aminoethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;trihydrochloride
CID 120647909
N-[3-[[[2-(4-aminophenyl)acetyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 119743695
2-(aminomethyl)-N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119752010
2-(2-aminoethyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide
CID 66388742
N-[3-[[(1-aminocyclopropanecarbonyl)amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride
CID 119743688
2-(aminomethyl)-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 119745463

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2-aminoethyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 120624899) is 2-(2-aminoethyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2-aminoethyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2-aminoethyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide is NCCc1nc(C(=O)NCc2cccc(NC(=O)N3CCCC3)c2)cs1.
What is the InChIKey of 2-(2-aminoethyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is BPHMKIWNSIVOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c19-7-6-16-22-15(12-26-16)17(24)20-11-13-4-3-5-14(10-13)21-18(25)23-8-1-2-9-23/h3-5,10,12H,1-2,6-9,11,19H2,(H,20,24)(H,21,25).
What are the key properties of 2-(2-aminoethyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide?
2-(2-aminoethyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 373.48 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 120624899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).