(2S)-N-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide

C20H22ClN5O3S — CID 25409040

IUPAC(2S)-N-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C1CC[C@@H](C(=O)Nc2nc(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)cs2)N1
InChIInChI=1S/C20H22ClN5O3S/c21-13-2-1-3-15(10-13)25-6-8-26(9-7-25)18(28)11-14-12-30-20(22-14)24-19(29)16-4-5-17(27)23-16/h1-3,10,12,16H,4-9,11H2,(H,23,27)(H,22,24,29)/t16-/m0/s1
InChIKeyQUELLSUCIUNZIV-INIZCTEOSA-N
MW447.95 g/mol
LogP1.90
Rot. Bonds5

About (2S)-N-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 25409040) has the molecular formula C20H22ClN5O3S and a molecular weight of 447.95 g/mol. Its IUPAC name is (2S)-N-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID25409040
Molecular FormulaC20H22ClN5O3S
Molecular Weight447.95 g/mol
Exact Mass447.11
IUPAC Name(2S)-N-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESO=C1CC[C@@H](C(=O)Nc2nc(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)cs2)N1
InChIInChI=1S/C20H22ClN5O3S/c21-13-2-1-3-15(10-13)25-6-8-26(9-7-25)18(28)11-14-12-30-20(22-14)24-19(29)16-4-5-17(27)23-16/h1-3,10,12,16H,4-9,11H2,(H,23,27)(H,22,24,29)/t16-/m0/s1
InChIKeyQUELLSUCIUNZIV-INIZCTEOSA-N
XLogP1.90
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 25409040) is (2S)-N-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide is O=C1CC[C@@H](C(=O)Nc2nc(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)cs2)N1.
What is the InChIKey of (2S)-N-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is QUELLSUCIUNZIV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22ClN5O3S/c21-13-2-1-3-15(10-13)25-6-8-26(9-7-25)18(28)11-14-12-30-20(22-14)24-19(29)16-4-5-17(27)23-16/h1-3,10,12,16H,4-9,11H2,(H,23,27)(H,22,24,29)/t16-/m0/s1.
What are the key properties of (2S)-N-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 447.95 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 25409040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).