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

C24H29N5O4S — CID 134153418

IUPACN-[4-[2-[4-(6-nitro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide
SMILESO=C(NC1CCC(CCN2CCN(c3nsc4cc([N+](=O)[O-])ccc34)CC2)CC1)c1ccco1
InChIInChI=1S/C24H29N5O4S/c30-24(21-2-1-15-33-21)25-18-5-3-17(4-6-18)9-10-27-11-13-28(14-12-27)23-20-8-7-19(29(31)32)16-22(20)34-26-23/h1-2,7-8,15-18H,3-6,9-14H2,(H,25,30)
InChIKeySVQJCNSOIUXANV-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.30
Rot. Bonds7

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

N-[4-[2-[4-(6-nitro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide (PubChem CID 134153418) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is N-[4-[2-[4-(6-nitro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-(6-nitro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide
PubChem CID134153418
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC NameN-[4-[2-[4-(6-nitro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide
SMILESO=C(NC1CCC(CCN2CCN(c3nsc4cc([N+](=O)[O-])ccc34)CC2)CC1)c1ccco1
InChIInChI=1S/C24H29N5O4S/c30-24(21-2-1-15-33-21)25-18-5-3-17(4-6-18)9-10-27-11-13-28(14-12-27)23-20-8-7-19(29(31)32)16-22(20)34-26-23/h1-2,7-8,15-18H,3-6,9-14H2,(H,25,30)
InChIKeySVQJCNSOIUXANV-UHFFFAOYSA-N
XLogP4.30
TPSA104.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(6-nitro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide?
The IUPAC name of N-[4-[2-[4-(6-nitro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide (CID 134153418) is N-[4-[2-[4-(6-nitro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[2-[4-(6-nitro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[2-[4-(6-nitro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide is O=C(NC1CCC(CCN2CCN(c3nsc4cc([N+](=O)[O-])ccc34)CC2)CC1)c1ccco1.
What is the InChIKey of N-[4-[2-[4-(6-nitro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide?
The InChIKey is SVQJCNSOIUXANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S/c30-24(21-2-1-15-33-21)25-18-5-3-17(4-6-18)9-10-27-11-13-28(14-12-27)23-20-8-7-19(29(31)32)16-22(20)34-26-23/h1-2,7-8,15-18H,3-6,9-14H2,(H,25,30).
What are the key properties of N-[4-[2-[4-(6-nitro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide?
N-[4-[2-[4-(6-nitro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide has a molecular weight of 483.59 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(6-nitro-1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]furan-2-carboxamide is sourced from PubChem (CID 134153418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).