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

C24H31N5O2S — CID 86342062

IUPAC1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(furan-2-yl)urea
SMILESO=C(Nc1ccco1)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C24H31N5O2S/c30-24(26-22-6-3-17-31-22)25-19-9-7-18(8-10-19)11-12-28-13-15-29(16-14-28)23-20-4-1-2-5-21(20)32-27-23/h1-6,17-19H,7-16H2,(H2,25,26,30)
InChIKeyAPCSKDZXHMFZBO-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.78
Rot. Bonds6

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

1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(furan-2-yl)urea (PubChem CID 86342062) has the molecular formula C24H31N5O2S and a molecular weight of 453.61 g/mol. Its IUPAC name is 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(furan-2-yl)urea.

Molecular Properties

Compound Name1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(furan-2-yl)urea
PubChem CID86342062
Molecular FormulaC24H31N5O2S
Molecular Weight453.61 g/mol
Exact Mass453.22
IUPAC Name1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(furan-2-yl)urea
SMILESO=C(Nc1ccco1)NC1CCC(CCN2CCN(c3nsc4ccccc34)CC2)CC1
InChIInChI=1S/C24H31N5O2S/c30-24(26-22-6-3-17-31-22)25-19-9-7-18(8-10-19)11-12-28-13-15-29(16-14-28)23-20-4-1-2-5-21(20)32-27-23/h1-6,17-19H,7-16H2,(H2,25,26,30)
InChIKeyAPCSKDZXHMFZBO-UHFFFAOYSA-N
XLogP4.78
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.78
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-(furan-2-yl)urea?
The IUPAC name of 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(furan-2-yl)urea (CID 86342062) is 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(furan-2-yl)urea.
What is the SMILES notation for 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(furan-2-yl)urea?
The canonical SMILES for 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(furan-2-yl)urea is O=C(Nc1ccco1)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-(furan-2-yl)urea?
The InChIKey is APCSKDZXHMFZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2S/c30-24(26-22-6-3-17-31-22)25-19-9-7-18(8-10-19)11-12-28-13-15-29(16-14-28)23-20-4-1-2-5-21(20)32-27-23/h1-6,17-19H,7-16H2,(H2,25,26,30).
What are the key properties of 1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(furan-2-yl)urea?
1-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-3-(furan-2-yl)urea has a molecular weight of 453.61 g/mol, XLogP of 4.78, 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-(furan-2-yl)urea is sourced from PubChem (CID 86342062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).