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

C25H32N4O2S — CID 146168182

IUPACN-[4-[2-[4-(1,2-benzothiazol-3-ylmethyl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide
SMILESO=C(NC1CCC(CCN2CCN(Cc3nsc4ccccc34)CC2)CC1)c1ccco1
InChIInChI=1S/C25H32N4O2S/c30-25(23-5-3-17-31-23)26-20-9-7-19(8-10-20)11-12-28-13-15-29(16-14-28)18-22-21-4-1-2-6-24(21)32-27-22/h1-6,17,19-20H,7-16,18H2,(H,26,30)
InChIKeyMXFTWICDEXMAKV-UHFFFAOYSA-N
MW452.62 g/mol
LogP4.39
Rot. Bonds7

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

N-[4-[2-[4-(1,2-benzothiazol-3-ylmethyl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide (PubChem CID 146168182) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is N-[4-[2-[4-(1,2-benzothiazol-3-ylmethyl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1,2-benzothiazol-3-ylmethyl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide
PubChem CID146168182
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC NameN-[4-[2-[4-(1,2-benzothiazol-3-ylmethyl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide
SMILESO=C(NC1CCC(CCN2CCN(Cc3nsc4ccccc34)CC2)CC1)c1ccco1
InChIInChI=1S/C25H32N4O2S/c30-25(23-5-3-17-31-23)26-20-9-7-19(8-10-20)11-12-28-13-15-29(16-14-28)18-22-21-4-1-2-6-24(21)32-27-22/h1-6,17,19-20H,7-16,18H2,(H,26,30)
InChIKeyMXFTWICDEXMAKV-UHFFFAOYSA-N
XLogP4.39
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-ylmethyl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide?
The IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-ylmethyl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide (CID 146168182) is N-[4-[2-[4-(1,2-benzothiazol-3-ylmethyl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[2-[4-(1,2-benzothiazol-3-ylmethyl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[2-[4-(1,2-benzothiazol-3-ylmethyl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide is O=C(NC1CCC(CCN2CCN(Cc3nsc4ccccc34)CC2)CC1)c1ccco1.
What is the InChIKey of N-[4-[2-[4-(1,2-benzothiazol-3-ylmethyl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide?
The InChIKey is MXFTWICDEXMAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c30-25(23-5-3-17-31-23)26-20-9-7-19(8-10-20)11-12-28-13-15-29(16-14-28)18-22-21-4-1-2-6-24(21)32-27-22/h1-6,17,19-20H,7-16,18H2,(H,26,30).
What are the key properties of N-[4-[2-[4-(1,2-benzothiazol-3-ylmethyl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide?
N-[4-[2-[4-(1,2-benzothiazol-3-ylmethyl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide has a molecular weight of 452.62 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(1,2-benzothiazol-3-ylmethyl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide is sourced from PubChem (CID 146168182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).