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

C25H32N6OS — CID 86342061

IUPAC1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C25H32N6OS/c32-25(28-21-4-3-12-26-18-21)27-20-9-7-19(8-10-20)11-13-30-14-16-31(17-15-30)24-22-5-1-2-6-23(22)33-29-24/h1-6,12,18-20H,7-11,13-17H2,(H2,27,28,32)
InChIKeyDBRVEHQLZZEVFX-UHFFFAOYSA-N
MW464.64 g/mol
LogP4.58
Rot. Bonds6

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

1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-pyridin-3-ylurea (PubChem CID 86342061) has the molecular formula C25H32N6OS and a molecular weight of 464.64 g/mol. Its IUPAC name is 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-pyridin-3-ylurea
PubChem CID86342061
Molecular FormulaC25H32N6OS
Molecular Weight464.64 g/mol
Exact Mass464.24
IUPAC Name1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C25H32N6OS/c32-25(28-21-4-3-12-26-18-21)27-20-9-7-19(8-10-20)11-13-30-14-16-31(17-15-30)24-22-5-1-2-6-23(22)33-29-24/h1-6,12,18-20H,7-11,13-17H2,(H2,27,28,32)
InChIKeyDBRVEHQLZZEVFX-UHFFFAOYSA-N
XLogP4.58
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-pyridin-3-ylurea?
The IUPAC name of 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-pyridin-3-ylurea (CID 86342061) is 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-pyridin-3-ylurea is O=C(Nc1cccnc1)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-pyridin-3-ylurea?
The InChIKey is DBRVEHQLZZEVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6OS/c32-25(28-21-4-3-12-26-18-21)27-20-9-7-19(8-10-20)11-13-30-14-16-31(17-15-30)24-22-5-1-2-6-23(22)33-29-24/h1-6,12,18-20H,7-11,13-17H2,(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-pyridin-3-ylurea?
1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-pyridin-3-ylurea has a molecular weight of 464.64 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-pyridin-3-ylurea is sourced from PubChem (CID 86342061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).