N-[4-[2-[4-(6-amino-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide

C24H31N5O2S — CID 134146083

IUPACN-[4-[2-[4-(6-amino-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide
SMILESNc1ccc2c(N3CCN(CCC4CCC(NC(=O)c5ccco5)CC4)CC3)nsc2c1
InChIInChI=1S/C24H31N5O2S/c25-18-5-8-20-22(16-18)32-27-23(20)29-13-11-28(12-14-29)10-9-17-3-6-19(7-4-17)26-24(30)21-2-1-15-31-21/h1-2,5,8,15-17,19H,3-4,6-7,9-14,25H2,(H,26,30)
InChIKeyRXFOCVABFXYDPB-UHFFFAOYSA-N
MW453.61 g/mol
LogP3.97
Rot. Bonds6

About N-[4-[2-[4-(6-amino-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide

N-[4-[2-[4-(6-amino-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide (PubChem CID 134146083) has the molecular formula C24H31N5O2S and a molecular weight of 453.61 g/mol. Its IUPAC name is N-[4-[2-[4-(6-amino-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-(6-amino-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide
PubChem CID134146083
Molecular FormulaC24H31N5O2S
Molecular Weight453.61 g/mol
Exact Mass453.22
IUPAC NameN-[4-[2-[4-(6-amino-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide
SMILESNc1ccc2c(N3CCN(CCC4CCC(NC(=O)c5ccco5)CC4)CC3)nsc2c1
InChIInChI=1S/C24H31N5O2S/c25-18-5-8-20-22(16-18)32-27-23(20)29-13-11-28(12-14-29)10-9-17-3-6-19(7-4-17)26-24(30)21-2-1-15-31-21/h1-2,5,8,15-17,19H,3-4,6-7,9-14,25H2,(H,26,30)
InChIKeyRXFOCVABFXYDPB-UHFFFAOYSA-N
XLogP3.97
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(6-amino-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide?
The IUPAC name of N-[4-[2-[4-(6-amino-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide (CID 134146083) is N-[4-[2-[4-(6-amino-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[2-[4-(6-amino-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[2-[4-(6-amino-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide is Nc1ccc2c(N3CCN(CCC4CCC(NC(=O)c5ccco5)CC4)CC3)nsc2c1.
What is the InChIKey of N-[4-[2-[4-(6-amino-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide?
The InChIKey is RXFOCVABFXYDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2S/c25-18-5-8-20-22(16-18)32-27-23(20)29-13-11-28(12-14-29)10-9-17-3-6-19(7-4-17)26-24(30)21-2-1-15-31-21/h1-2,5,8,15-17,19H,3-4,6-7,9-14,25H2,(H,26,30).
What are the key properties of N-[4-[2-[4-(6-amino-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide?
N-[4-[2-[4-(6-amino-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide has a molecular weight of 453.61 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(6-amino-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide is sourced from PubChem (CID 134146083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).