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

C27H35N5OS — CID 86342098

IUPAC1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-benzylurea
SMILESO=C(NCc1ccccc1)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C27H35N5OS/c33-27(28-20-22-6-2-1-3-7-22)29-23-12-10-21(11-13-23)14-15-31-16-18-32(19-17-31)26-24-8-4-5-9-25(24)34-30-26/h1-9,21,23H,10-20H2,(H2,28,29,33)
InChIKeyHTHHKXUTDJTRGL-UHFFFAOYSA-N
MW477.68 g/mol
LogP4.87
Rot. Bonds7

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

1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-benzylurea (PubChem CID 86342098) has the molecular formula C27H35N5OS and a molecular weight of 477.68 g/mol. Its IUPAC name is 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-benzylurea.

Molecular Properties

Compound Name1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-benzylurea
PubChem CID86342098
Molecular FormulaC27H35N5OS
Molecular Weight477.68 g/mol
Exact Mass477.26
IUPAC Name1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-benzylurea
SMILESO=C(NCc1ccccc1)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C27H35N5OS/c33-27(28-20-22-6-2-1-3-7-22)29-23-12-10-21(11-13-23)14-15-31-16-18-32(19-17-31)26-24-8-4-5-9-25(24)34-30-26/h1-9,21,23H,10-20H2,(H2,28,29,33)
InChIKeyHTHHKXUTDJTRGL-UHFFFAOYSA-N
XLogP4.87
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.68
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-benzylurea with MolForge

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Related Compounds

3-(1-Piperazinyl)-1,2-benzisothiazole
CID 2772144
3-(1-Piperazinyl)-1,2-benzisothiazole monohydrochloride
CID 11521711
N-{6-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-indan-1-yl}-acetamide
CID 11384634
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide
CID 72699528
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide
CID 72699690
3-[4-[2-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
CID 72699692
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 72700473
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-2,2,2-trifluoroacetamide
CID 72700475
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]cyclohexanecarboxamide
CID 72700476
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]benzamide
CID 72700557
ethyl N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]carbamate
CID 86341962
trans-1-(4-(2-(4-(Benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)cyclohexyl)-3-phenylurea
CID 86341996

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-benzylurea?
The IUPAC name of 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-benzylurea (CID 86342098) is 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-benzylurea.
What is the SMILES notation for 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-benzylurea?
The canonical SMILES for 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-benzylurea is O=C(NCc1ccccc1)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-benzylurea?
The InChIKey is HTHHKXUTDJTRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5OS/c33-27(28-20-22-6-2-1-3-7-22)29-23-12-10-21(11-13-23)14-15-31-16-18-32(19-17-31)26-24-8-4-5-9-25(24)34-30-26/h1-9,21,23H,10-20H2,(H2,28,29,33).
What are the key properties of 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-benzylurea?
1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-benzylurea has a molecular weight of 477.68 g/mol, XLogP of 4.87, 7 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-benzylurea is sourced from PubChem (CID 86342098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).