1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(diethylamino)-2-thiophen-3-ylethyl]urea

C21H28ClN5O2S — CID 51116798

IUPAC1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(diethylamino)-2-thiophen-3-ylethyl]urea
SMILESCCN(CC)C(CNC(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1)c1ccsc1
InChIInChI=1S/C21H28ClN5O2S/c1-3-26(4-2)19(15-7-10-30-14-15)12-24-21(29)25-16-5-6-18(17(22)11-16)27-9-8-23-20(28)13-27/h5-7,10-11,14,19H,3-4,8-9,12-13H2,1-2H3,(H,23,28)(H2,24,25,29)
InChIKeyGIBCQABHCFZPFG-UHFFFAOYSA-N
MW450.01 g/mol
LogP3.54
Rot. Bonds8

About 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(diethylamino)-2-thiophen-3-ylethyl]urea

1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(diethylamino)-2-thiophen-3-ylethyl]urea (PubChem CID 51116798) has the molecular formula C21H28ClN5O2S and a molecular weight of 450.01 g/mol. Its IUPAC name is 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(diethylamino)-2-thiophen-3-ylethyl]urea.

Molecular Properties

Compound Name1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(diethylamino)-2-thiophen-3-ylethyl]urea
PubChem CID51116798
Molecular FormulaC21H28ClN5O2S
Molecular Weight450.01 g/mol
Exact Mass449.17
IUPAC Name1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(diethylamino)-2-thiophen-3-ylethyl]urea
SMILESCCN(CC)C(CNC(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1)c1ccsc1
InChIInChI=1S/C21H28ClN5O2S/c1-3-26(4-2)19(15-7-10-30-14-15)12-24-21(29)25-16-5-6-18(17(22)11-16)27-9-8-23-20(28)13-27/h5-7,10-11,14,19H,3-4,8-9,12-13H2,1-2H3,(H,23,28)(H2,24,25,29)
InChIKeyGIBCQABHCFZPFG-UHFFFAOYSA-N
XLogP3.54
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.01
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 55746140
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-2-(diethylamino)-2-phenylacetamide
CID 56540897
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]thiophene-3-carboxamide
CID 47045237
1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-(4-methylpentyl)urea
CID 55746489
1-[(2S)-2-(diethylamino)-2-thiophen-3-ylethyl]-3-[3-(morpholine-4-carbonyl)phenyl]urea
CID 51953978
1-[(2R)-2-(diethylamino)-2-thiophen-3-ylethyl]-3-(3-fluoro-4-methoxyphenyl)urea
CID 51953945
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55850883
2-(4-bromophenyl)sulfanyl-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]acetamide
CID 55661614
1-(4-chlorophenyl)-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 16931095
4-chloro-N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]benzamide
CID 46467877
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 55710849
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55710749

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(diethylamino)-2-thiophen-3-ylethyl]urea?
The IUPAC name of 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(diethylamino)-2-thiophen-3-ylethyl]urea (CID 51116798) is 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(diethylamino)-2-thiophen-3-ylethyl]urea.
What is the SMILES notation for 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(diethylamino)-2-thiophen-3-ylethyl]urea?
The canonical SMILES for 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(diethylamino)-2-thiophen-3-ylethyl]urea is CCN(CC)C(CNC(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1)c1ccsc1.
What is the InChIKey of 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(diethylamino)-2-thiophen-3-ylethyl]urea?
The InChIKey is GIBCQABHCFZPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2S/c1-3-26(4-2)19(15-7-10-30-14-15)12-24-21(29)25-16-5-6-18(17(22)11-16)27-9-8-23-20(28)13-27/h5-7,10-11,14,19H,3-4,8-9,12-13H2,1-2H3,(H,23,28)(H2,24,25,29).
What are the key properties of 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(diethylamino)-2-thiophen-3-ylethyl]urea?
1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(diethylamino)-2-thiophen-3-ylethyl]urea has a molecular weight of 450.01 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-3-[2-(diethylamino)-2-thiophen-3-ylethyl]urea is sourced from PubChem (CID 51116798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).