N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide

C21H21ClN4O2S3 — CID 5093386

IUPACN-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide
SMILESO=C(CSCC(=O)N1CCN(c2ccccc2)CC1)Nc1nc(-c2ccc(Cl)s2)cs1
InChIInChI=1S/C21H21ClN4O2S3/c22-18-7-6-17(31-18)16-12-30-21(23-16)24-19(27)13-29-14-20(28)26-10-8-25(9-11-26)15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,23,24,27)
InChIKeyLYZCCMKKQPCMFH-UHFFFAOYSA-N
MW493.08 g/mol
LogP4.55
Rot. Bonds7

About N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide

N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide (PubChem CID 5093386) has the molecular formula C21H21ClN4O2S3 and a molecular weight of 493.08 g/mol. Its IUPAC name is N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide
PubChem CID5093386
Molecular FormulaC21H21ClN4O2S3
Molecular Weight493.08 g/mol
Exact Mass492.05
IUPAC NameN-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide
SMILESO=C(CSCC(=O)N1CCN(c2ccccc2)CC1)Nc1nc(-c2ccc(Cl)s2)cs1
InChIInChI=1S/C21H21ClN4O2S3/c22-18-7-6-17(31-18)16-12-30-21(23-16)24-19(27)13-29-14-20(28)26-10-8-25(9-11-26)15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,23,24,27)
InChIKeyLYZCCMKKQPCMFH-UHFFFAOYSA-N
XLogP4.55
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.08
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide?
The IUPAC name of N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide (CID 5093386) is N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide.
What is the SMILES notation for N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide?
The canonical SMILES for N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide is O=C(CSCC(=O)N1CCN(c2ccccc2)CC1)Nc1nc(-c2ccc(Cl)s2)cs1.
What is the InChIKey of N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide?
The InChIKey is LYZCCMKKQPCMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S3/c22-18-7-6-17(31-18)16-12-30-21(23-16)24-19(27)13-29-14-20(28)26-10-8-25(9-11-26)15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,23,24,27).
What are the key properties of N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide?
N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide has a molecular weight of 493.08 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylacetamide is sourced from PubChem (CID 5093386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).