2-(9-aminononylamino)-N-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide

C21H38N4OS — CID 176835796

IUPAC2-(9-aminononylamino)-N-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
SMILESCc1nc(NC(=O)C2CCCCC2NCCCCCCCCCN)sc1C
InChIInChI=1S/C21H38N4OS/c1-16-17(2)27-21(24-16)25-20(26)18-12-8-9-13-19(18)23-15-11-7-5-3-4-6-10-14-22/h18-19,23H,3-15,22H2,1-2H3,(H,24,25,26)
InChIKeyNXKBCEFHUIBBCG-UHFFFAOYSA-N
MW394.63 g/mol
LogP4.54
Rot. Bonds12

About 2-(9-aminononylamino)-N-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide

2-(9-aminononylamino)-N-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 176835796) has the molecular formula C21H38N4OS and a molecular weight of 394.63 g/mol. Its IUPAC name is 2-(9-aminononylamino)-N-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-(9-aminononylamino)-N-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
PubChem CID176835796
Molecular FormulaC21H38N4OS
Molecular Weight394.63 g/mol
Exact Mass394.28
IUPAC Name2-(9-aminononylamino)-N-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
SMILESCc1nc(NC(=O)C2CCCCC2NCCCCCCCCCN)sc1C
InChIInChI=1S/C21H38N4OS/c1-16-17(2)27-21(24-16)25-20(26)18-12-8-9-13-19(18)23-15-11-7-5-3-4-6-10-14-22/h18-19,23H,3-15,22H2,1-2H3,(H,24,25,26)
InChIKeyNXKBCEFHUIBBCG-UHFFFAOYSA-N
XLogP4.54
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.63
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(9-aminononylamino)-N-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of 2-(9-aminononylamino)-N-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide (CID 176835796) is 2-(9-aminononylamino)-N-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 2-(9-aminononylamino)-N-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 2-(9-aminononylamino)-N-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide is Cc1nc(NC(=O)C2CCCCC2NCCCCCCCCCN)sc1C.
What is the InChIKey of 2-(9-aminononylamino)-N-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
The InChIKey is NXKBCEFHUIBBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4OS/c1-16-17(2)27-21(24-16)25-20(26)18-12-8-9-13-19(18)23-15-11-7-5-3-4-6-10-14-22/h18-19,23H,3-15,22H2,1-2H3,(H,24,25,26).
What are the key properties of 2-(9-aminononylamino)-N-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
2-(9-aminononylamino)-N-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 394.63 g/mol, XLogP of 4.54, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-aminononylamino)-N-(4,5-dimethyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 176835796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).