4-chloro-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]benzamide

C22H26ClN5O3S — CID 42643068

IUPAC4-chloro-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cs1)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN5O3S/c23-17-5-3-16(4-6-17)21(31)25-22-24-18(15-32-22)13-19(29)28-11-9-26(10-12-28)14-20(30)27-7-1-2-8-27/h3-6,15H,1-2,7-14H2,(H,24,25,31)
InChIKeyPGJVZAVZBBJOKN-UHFFFAOYSA-N
MW476.00 g/mol
LogP2.36
Rot. Bonds6

About 4-chloro-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]benzamide

4-chloro-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 42643068) has the molecular formula C22H26ClN5O3S and a molecular weight of 476.00 g/mol. Its IUPAC name is 4-chloro-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]benzamide
PubChem CID42643068
Molecular FormulaC22H26ClN5O3S
Molecular Weight476.00 g/mol
Exact Mass475.14
IUPAC Name4-chloro-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cs1)c1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN5O3S/c23-17-5-3-16(4-6-17)21(31)25-22-24-18(15-32-22)13-19(29)28-11-9-26(10-12-28)14-20(30)27-7-1-2-8-27/h3-6,15H,1-2,7-14H2,(H,24,25,31)
InChIKeyPGJVZAVZBBJOKN-UHFFFAOYSA-N
XLogP2.36
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]benzamide (CID 42643068) is 4-chloro-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cs1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is PGJVZAVZBBJOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3S/c23-17-5-3-16(4-6-17)21(31)25-22-24-18(15-32-22)13-19(29)28-11-9-26(10-12-28)14-20(30)27-7-1-2-8-27/h3-6,15H,1-2,7-14H2,(H,24,25,31).
What are the key properties of 4-chloro-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]benzamide?
4-chloro-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 476.00 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 42643068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).