N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[(1H-indazole-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide

C26H31N7O3S — CID 3804759

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4-[4-[(1H-indazole-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
SMILESO=C(NNC(=O)c1n[nH]c2ccccc12)c1csc(C2CCN(C(=O)NCCC3=CCCCC3)CC2)n1
InChIInChI=1S/C26H31N7O3S/c34-23(31-32-24(35)22-19-8-4-5-9-20(19)29-30-22)21-16-37-25(28-21)18-11-14-33(15-12-18)26(36)27-13-10-17-6-2-1-3-7-17/h4-6,8-9,16,18H,1-3,7,10-15H2,(H,27,36)(H,29,30)(H,31,34)(H,32,35)
InChIKeyNRAAZDRWTMCPIT-UHFFFAOYSA-N
MW521.65 g/mol
LogP3.87
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[(1H-indazole-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[(1H-indazole-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide (PubChem CID 3804759) has the molecular formula C26H31N7O3S and a molecular weight of 521.65 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[(1H-indazole-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4-[4-[(1H-indazole-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
PubChem CID3804759
Molecular FormulaC26H31N7O3S
Molecular Weight521.65 g/mol
Exact Mass521.22
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4-[4-[(1H-indazole-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide
SMILESO=C(NNC(=O)c1n[nH]c2ccccc12)c1csc(C2CCN(C(=O)NCCC3=CCCCC3)CC2)n1
InChIInChI=1S/C26H31N7O3S/c34-23(31-32-24(35)22-19-8-4-5-9-20(19)29-30-22)21-16-37-25(28-21)18-11-14-33(15-12-18)26(36)27-13-10-17-6-2-1-3-7-17/h4-6,8-9,16,18H,1-3,7,10-15H2,(H,27,36)(H,29,30)(H,31,34)(H,32,35)
InChIKeyNRAAZDRWTMCPIT-UHFFFAOYSA-N
XLogP3.87
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[2-(cyclohexen-1-yl)ethyl]-4-[4-[(1H-indazole-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[(1H-indazole-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide (CID 3804759) is N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[(1H-indazole-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[(1H-indazole-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[(1H-indazole-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide is O=C(NNC(=O)c1n[nH]c2ccccc12)c1csc(C2CCN(C(=O)NCCC3=CCCCC3)CC2)n1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[(1H-indazole-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide?
The InChIKey is NRAAZDRWTMCPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3S/c34-23(31-32-24(35)22-19-8-4-5-9-20(19)29-30-22)21-16-37-25(28-21)18-11-14-33(15-12-18)26(36)27-13-10-17-6-2-1-3-7-17/h4-6,8-9,16,18H,1-3,7,10-15H2,(H,27,36)(H,29,30)(H,31,34)(H,32,35).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[(1H-indazole-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[(1H-indazole-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide has a molecular weight of 521.65 g/mol, XLogP of 3.87, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-4-[4-[(1H-indazole-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 3804759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).