1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(2-phenylethyl)urea

C28H37N5OS — CID 86342060

IUPAC1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C28H37N5OS/c34-28(29-16-14-22-6-2-1-3-7-22)30-24-12-10-23(11-13-24)15-17-32-18-20-33(21-19-32)27-25-8-4-5-9-26(25)35-31-27/h1-9,23-24H,10-21H2,(H2,29,30,34)
InChIKeyQPVGNXJYLPJOIQ-UHFFFAOYSA-N
MW491.71 g/mol
LogP4.91
Rot. Bonds8

About 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(2-phenylethyl)urea

1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(2-phenylethyl)urea (PubChem CID 86342060) has the molecular formula C28H37N5OS and a molecular weight of 491.71 g/mol. Its IUPAC name is 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(2-phenylethyl)urea
PubChem CID86342060
Molecular FormulaC28H37N5OS
Molecular Weight491.71 g/mol
Exact Mass491.27
IUPAC Name1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C28H37N5OS/c34-28(29-16-14-22-6-2-1-3-7-22)30-24-12-10-23(11-13-24)15-17-32-18-20-33(21-19-32)27-25-8-4-5-9-26(25)35-31-27/h1-9,23-24H,10-21H2,(H2,29,30,34)
InChIKeyQPVGNXJYLPJOIQ-UHFFFAOYSA-N
XLogP4.91
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.71
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(2-phenylethyl)urea?
The IUPAC name of 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(2-phenylethyl)urea (CID 86342060) is 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(2-phenylethyl)urea is O=C(NCCc1ccccc1)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1.
What is the InChIKey of 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(2-phenylethyl)urea?
The InChIKey is QPVGNXJYLPJOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5OS/c34-28(29-16-14-22-6-2-1-3-7-22)30-24-12-10-23(11-13-24)15-17-32-18-20-33(21-19-32)27-25-8-4-5-9-26(25)35-31-27/h1-9,23-24H,10-21H2,(H2,29,30,34).
What are the key properties of 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(2-phenylethyl)urea?
1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(2-phenylethyl)urea has a molecular weight of 491.71 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(2-phenylethyl)urea is sourced from PubChem (CID 86342060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).