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

C27H35N5OS — CID 86342094

IUPAC3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-methyl-1-phenylurea
SMILESCN(C(=O)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1ccccc1
InChIInChI=1S/C27H35N5OS/c1-30(23-7-3-2-4-8-23)27(33)28-22-13-11-21(12-14-22)15-16-31-17-19-32(20-18-31)26-24-9-5-6-10-25(24)34-29-26/h2-10,21-22H,11-20H2,1H3,(H,28,33)
InChIKeyDKLFJXNMKAKPTA-UHFFFAOYSA-N
MW477.68 g/mol
LogP5.21
Rot. Bonds6

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

3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-methyl-1-phenylurea (PubChem CID 86342094) has the molecular formula C27H35N5OS and a molecular weight of 477.68 g/mol. Its IUPAC name is 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-methyl-1-phenylurea.

Molecular Properties

Compound Name3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-methyl-1-phenylurea
PubChem CID86342094
Molecular FormulaC27H35N5OS
Molecular Weight477.68 g/mol
Exact Mass477.26
IUPAC Name3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-methyl-1-phenylurea
SMILESCN(C(=O)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1ccccc1
InChIInChI=1S/C27H35N5OS/c1-30(23-7-3-2-4-8-23)27(33)28-22-13-11-21(12-14-22)15-16-31-17-19-32(20-18-31)26-24-9-5-6-10-25(24)34-29-26/h2-10,21-22H,11-20H2,1H3,(H,28,33)
InChIKeyDKLFJXNMKAKPTA-UHFFFAOYSA-N
XLogP5.21
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.68
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-methyl-1-phenylurea?
The IUPAC name of 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-methyl-1-phenylurea (CID 86342094) is 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-methyl-1-phenylurea.
What is the SMILES notation for 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-methyl-1-phenylurea?
The canonical SMILES for 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-methyl-1-phenylurea is CN(C(=O)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1ccccc1.
What is the InChIKey of 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-methyl-1-phenylurea?
The InChIKey is DKLFJXNMKAKPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5OS/c1-30(23-7-3-2-4-8-23)27(33)28-22-13-11-21(12-14-22)15-16-31-17-19-32(20-18-31)26-24-9-5-6-10-25(24)34-29-26/h2-10,21-22H,11-20H2,1H3,(H,28,33).
What are the key properties of 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-methyl-1-phenylurea?
3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-methyl-1-phenylurea has a molecular weight of 477.68 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1-methyl-1-phenylurea is sourced from PubChem (CID 86342094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).