1-[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-3-phenylurea

C23H24N4O3S — CID 78849231

IUPAC1-[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-3-phenylurea
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(NC(=O)Nc4ccccc4)s3)CC2)cc1
InChIInChI=1S/C23H24N4O3S/c1-30-19-9-7-18(8-10-19)26-13-15-27(16-14-26)22(28)20-11-12-21(31-20)25-23(29)24-17-5-3-2-4-6-17/h2-12H,13-16H2,1H3,(H2,24,25,29)
InChIKeyACFNZRKGJOKUEQ-UHFFFAOYSA-N
MW436.54 g/mol
LogP4.36
Rot. Bonds5

About 1-[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-3-phenylurea

1-[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-3-phenylurea (PubChem CID 78849231) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 1-[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-3-phenylurea
PubChem CID78849231
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name1-[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-3-phenylurea
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(NC(=O)Nc4ccccc4)s3)CC2)cc1
InChIInChI=1S/C23H24N4O3S/c1-30-19-9-7-18(8-10-19)26-13-15-27(16-14-26)22(28)20-11-12-21(31-20)25-23(29)24-17-5-3-2-4-6-17/h2-12H,13-16H2,1H3,(H2,24,25,29)
InChIKeyACFNZRKGJOKUEQ-UHFFFAOYSA-N
XLogP4.36
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-[5-(piperazine-1-carbonyl)thiophen-2-yl]urea
CID 119401684
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-(phenylcarbamoylamino)thiophene-2-carboxamide
CID 78849662
1-[5-(4-aminopiperidine-1-carbonyl)thiophen-2-yl]-3-phenylurea
CID 119374573
[5-(2-fluorophenyl)thiophen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55605013
1-[4-[4-(4-tert-butylbenzoyl)piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 42663789
[5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 20947651
N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17335407
N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide
CID 55917529
1-[5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-3-phenylurea
CID 16897009
4-methoxy-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983942
methyl N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]carbamate
CID 112985812
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 17011323

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-3-phenylurea?
The IUPAC name of 1-[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-3-phenylurea (CID 78849231) is 1-[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-3-phenylurea?
The canonical SMILES for 1-[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-3-phenylurea is COc1ccc(N2CCN(C(=O)c3ccc(NC(=O)Nc4ccccc4)s3)CC2)cc1.
What is the InChIKey of 1-[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-3-phenylurea?
The InChIKey is ACFNZRKGJOKUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-30-19-9-7-18(8-10-19)26-13-15-27(16-14-26)22(28)20-11-12-21(31-20)25-23(29)24-17-5-3-2-4-6-17/h2-12H,13-16H2,1H3,(H2,24,25,29).
What are the key properties of 1-[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-3-phenylurea?
1-[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-3-phenylurea has a molecular weight of 436.54 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]thiophen-2-yl]-3-phenylurea is sourced from PubChem (CID 78849231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).