2-[2-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate

C17H17ClN3O4S- — CID 7231958

IUPAC2-[2-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCC(C)N(CC(=O)Nc1nc(CC(=O)[O-])cs1)C(=O)c1ccccc1Cl
InChIInChI=1S/C17H18ClN3O4S/c1-10(2)21(16(25)12-5-3-4-6-13(12)18)8-14(22)20-17-19-11(9-26-17)7-15(23)24/h3-6,9-10H,7-8H2,1-2H3,(H,23,24)(H,19,20,22)/p-1
InChIKeyCTJIPVWOEBDJOM-UHFFFAOYSA-M
MW394.86 g/mol
LogP1.58
Rot. Bonds7

About 2-[2-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate

2-[2-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 7231958) has the molecular formula C17H17ClN3O4S- and a molecular weight of 394.86 g/mol. Its IUPAC name is 2-[2-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name2-[2-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID7231958
Molecular FormulaC17H17ClN3O4S-
Molecular Weight394.86 g/mol
Exact Mass394.06
IUPAC Name2-[2-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCC(C)N(CC(=O)Nc1nc(CC(=O)[O-])cs1)C(=O)c1ccccc1Cl
InChIInChI=1S/C17H18ClN3O4S/c1-10(2)21(16(25)12-5-3-4-6-13(12)18)8-14(22)20-17-19-11(9-26-17)7-15(23)24/h3-6,9-10H,7-8H2,1-2H3,(H,23,24)(H,19,20,22)/p-1
InChIKeyCTJIPVWOEBDJOM-UHFFFAOYSA-M
XLogP1.58
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[[2-[benzoyl(propan-2-yl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 7361431
N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide
CID 1029838
2,4-dichloro-N-[2-oxo-2-[[4-[2-oxo-2-(1-phenylethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide
CID 4047151
2,4-dichloro-N-[2-[[4-[2-(2-methylpropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 1029848
2-chloro-N-[2-[[4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 1029847
2,4-dichloro-N-[2-[[4-[2-(cyclopropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 1029867
N-[2-oxo-2-[[4-[2-oxo-2-(1-phenylethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide
CID 3502903
2-[2-[[2-[(2-chlorobenzoyl)-propylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 42776336
3,4-dichloro-N-[2-oxo-2-[[4-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide
CID 1030145
2-chloro-N-(2-methylpropyl)-N-[2-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazol-2-yl]amino]ethyl]benzamide
CID 42780091
4-chloro-N-[2-oxo-2-[[4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide
CID 4140064
3,4-dichloro-N-[2-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 1030139

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of 2-[2-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 7231958) is 2-[2-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for 2-[2-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for 2-[2-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate is CC(C)N(CC(=O)Nc1nc(CC(=O)[O-])cs1)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-[2-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is CTJIPVWOEBDJOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18ClN3O4S/c1-10(2)21(16(25)12-5-3-4-6-13(12)18)8-14(22)20-17-19-11(9-26-17)7-15(23)24/h3-6,9-10H,7-8H2,1-2H3,(H,23,24)(H,19,20,22)/p-1.
What are the key properties of 2-[2-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate?
2-[2-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 394.86 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 7231958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).