N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide

C28H32ClN5O3S — CID 1029838

IUPACN-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(=O)Nc1nc(CC(=O)N2CCN(Cc3ccccc3)CC2)cs1)C(=O)c1ccccc1Cl
InChIInChI=1S/C28H32ClN5O3S/c1-20(2)34(27(37)23-10-6-7-11-24(23)29)18-25(35)31-28-30-22(19-38-28)16-26(36)33-14-12-32(13-15-33)17-21-8-4-3-5-9-21/h3-11,19-20H,12-18H2,1-2H3,(H,30,31,35)
InChIKeyCMWUIFLSIWTPSX-UHFFFAOYSA-N
MW554.12 g/mol
LogP4.17
Rot. Bonds9

About N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide

N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide (PubChem CID 1029838) has the molecular formula C28H32ClN5O3S and a molecular weight of 554.12 g/mol. Its IUPAC name is N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide
PubChem CID1029838
Molecular FormulaC28H32ClN5O3S
Molecular Weight554.12 g/mol
Exact Mass553.19
IUPAC NameN-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide
SMILESCC(C)N(CC(=O)Nc1nc(CC(=O)N2CCN(Cc3ccccc3)CC2)cs1)C(=O)c1ccccc1Cl
InChIInChI=1S/C28H32ClN5O3S/c1-20(2)34(27(37)23-10-6-7-11-24(23)29)18-25(35)31-28-30-22(19-38-28)16-26(36)33-14-12-32(13-15-33)17-21-8-4-3-5-9-21/h3-11,19-20H,12-18H2,1-2H3,(H,30,31,35)
InChIKeyCMWUIFLSIWTPSX-UHFFFAOYSA-N
XLogP4.17
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.12
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[2-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 7231958
N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]acetamide
CID 29173280
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CID 42780091
N-[2-oxo-2-[[4-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylfuran-2-carboxamide
CID 1030095
1-(4-benzylpiperazin-1-yl)-2-[2-(methylamino)-1,3-thiazol-4-yl]ethanone
CID 110386215
N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide
CID 4689611
4-fluoro-N-[2-oxo-2-[[4-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazol-2-yl]amino]ethyl]-N-propan-2-ylbenzamide
CID 1029792
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
3,4-dichloro-N-[2-[[4-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 1030131
N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2,4-dichloro-N-(2-methylpropyl)benzamide
CID 5056935
4-methoxy-N-[2-[[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 4536562

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide?
The IUPAC name of 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) is N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide?
The canonical SMILES for N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide is CC(C)N(CC(=O)Nc1nc(CC(=O)N2CCN(Cc3ccccc3)CC2)cs1)C(=O)c1ccccc1Cl.
What is the InChIKey of N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide?
The InChIKey is CMWUIFLSIWTPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O3S/c1-20(2)34(27(37)23-10-6-7-11-24(23)29)18-25(35)31-28-30-22(19-38-28)16-26(36)33-14-12-32(13-15-33)17-21-8-4-3-5-9-21/h3-11,19-20H,12-18H2,1-2H3,(H,30,31,35).
What are the key properties of N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide?
N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide has a molecular weight of 554.12 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylbenzamide is sourced from PubChem (CID 1029838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).