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

C26H33N5OS — CID 86341996

IUPAC1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C26H33N5OS/c32-26(27-21-6-2-1-3-7-21)28-22-12-10-20(11-13-22)14-15-30-16-18-31(19-17-30)25-23-8-4-5-9-24(23)33-29-25/h1-9,20,22H,10-19H2,(H2,27,28,32)
InChIKeyLBCLWNAKMLUAKD-UHFFFAOYSA-N
MW463.65 g/mol
LogP5.19
Rot. Bonds6

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

1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylurea (PubChem CID 86341996) has the molecular formula C26H33N5OS and a molecular weight of 463.65 g/mol. Its IUPAC name is 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylurea
PubChem CID86341996
Molecular FormulaC26H33N5OS
Molecular Weight463.65 g/mol
Exact Mass463.24
IUPAC Name1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C26H33N5OS/c32-26(27-21-6-2-1-3-7-21)28-22-12-10-20(11-13-22)14-15-30-16-18-31(19-17-30)25-23-8-4-5-9-24(23)33-29-25/h1-9,20,22H,10-19H2,(H2,27,28,32)
InChIKeyLBCLWNAKMLUAKD-UHFFFAOYSA-N
XLogP5.19
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.65
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-ethyl]-3H-benzothiazol-2-one
CID 10620786
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
1-[4-[2-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-pyridin-3-ylurea
CID 86342061
3-[4-[2-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-methyl-1-phenylurea
CID 86342094
1-[4-[2-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-benzylurea
CID 86342098

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylurea?
The IUPAC name of 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylurea (CID 86341996) is 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylurea?
The canonical SMILES for 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylurea is O=C(Nc1ccccc1)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-phenylurea?
The InChIKey is LBCLWNAKMLUAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5OS/c32-26(27-21-6-2-1-3-7-21)28-22-12-10-20(11-13-22)14-15-30-16-18-31(19-17-30)25-23-8-4-5-9-24(23)33-29-25/h1-9,20,22H,10-19H2,(H2,27,28,32).
What are the key properties of 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylurea?
1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-phenylurea has a molecular weight of 463.65 g/mol, XLogP of 5.19, 6 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-phenylurea is sourced from PubChem (CID 86341996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).