N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-cyanofuran-2-carboxamide

C25H29N5O2S — CID 86342234

IUPACN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-cyanofuran-2-carboxamide
SMILESN#Cc1ccc(C(=O)NC2CCC(CCN3CCN(c4nsc5ccccc45)CC3)CC2)o1
InChIInChI=1S/C25H29N5O2S/c26-17-20-9-10-22(32-20)25(31)27-19-7-5-18(6-8-19)11-12-29-13-15-30(16-14-29)24-21-3-1-2-4-23(21)33-28-24/h1-4,9-10,18-19H,5-8,11-16H2,(H,27,31)
InChIKeyKBFMOHUYUYNYGP-UHFFFAOYSA-N
MW463.61 g/mol
LogP4.26
Rot. Bonds6

About N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-cyanofuran-2-carboxamide

N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-cyanofuran-2-carboxamide (PubChem CID 86342234) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-cyanofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-cyanofuran-2-carboxamide
PubChem CID86342234
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC NameN-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-cyanofuran-2-carboxamide
SMILESN#Cc1ccc(C(=O)NC2CCC(CCN3CCN(c4nsc5ccccc45)CC3)CC2)o1
InChIInChI=1S/C25H29N5O2S/c26-17-20-9-10-22(32-20)25(31)27-19-7-5-18(6-8-19)11-12-29-13-15-30(16-14-29)24-21-3-1-2-4-23(21)33-28-24/h1-4,9-10,18-19H,5-8,11-16H2,(H,27,31)
InChIKeyKBFMOHUYUYNYGP-UHFFFAOYSA-N
XLogP4.26
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-cyanofuran-2-carboxamide?
The IUPAC name of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-cyanofuran-2-carboxamide (CID 86342234) is N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-cyanofuran-2-carboxamide.
What is the SMILES notation for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-cyanofuran-2-carboxamide?
The canonical SMILES for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-cyanofuran-2-carboxamide is N#Cc1ccc(C(=O)NC2CCC(CCN3CCN(c4nsc5ccccc45)CC3)CC2)o1.
What is the InChIKey of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-cyanofuran-2-carboxamide?
The InChIKey is KBFMOHUYUYNYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c26-17-20-9-10-22(32-20)25(31)27-19-7-5-18(6-8-19)11-12-29-13-15-30(16-14-29)24-21-3-1-2-4-23(21)33-28-24/h1-4,9-10,18-19H,5-8,11-16H2,(H,27,31).
What are the key properties of N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-cyanofuran-2-carboxamide?
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-cyanofuran-2-carboxamide has a molecular weight of 463.61 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-5-cyanofuran-2-carboxamide is sourced from PubChem (CID 86342234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).