N-[2-[(4-cyano-3-hexan-2-yl-1,2-thiazol-5-yl)diazenyl]-5-[hexan-2-yl(propyl)amino]phenyl]acetamide

C27H40N6OS — CID 19044082

IUPACN-[2-[(4-cyano-3-hexan-2-yl-1,2-thiazol-5-yl)diazenyl]-5-[hexan-2-yl(propyl)amino]phenyl]acetamide
SMILESCCCCC(C)c1nsc(/N=N/c2ccc(N(CCC)C(C)CCCC)cc2NC(C)=O)c1C#N
InChIInChI=1S/C27H40N6OS/c1-7-10-12-19(4)26-23(18-28)27(35-32-26)31-30-24-15-14-22(17-25(24)29-21(6)34)33(16-9-3)20(5)13-11-8-2/h14-15,17,19-20H,7-13,16H2,1-6H3,(H,29,34)/b31-30+
InChIKeyFBTAGAVSECLSDN-NVQSTNCTSA-N
MW496.73 g/mol
LogP8.48
Rot. Bonds14

About N-[2-[(4-cyano-3-hexan-2-yl-1,2-thiazol-5-yl)diazenyl]-5-[hexan-2-yl(propyl)amino]phenyl]acetamide

N-[2-[(4-cyano-3-hexan-2-yl-1,2-thiazol-5-yl)diazenyl]-5-[hexan-2-yl(propyl)amino]phenyl]acetamide (PubChem CID 19044082) has the molecular formula C27H40N6OS and a molecular weight of 496.73 g/mol. Its IUPAC name is N-[2-[(4-cyano-3-hexan-2-yl-1,2-thiazol-5-yl)diazenyl]-5-[hexan-2-yl(propyl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4-cyano-3-hexan-2-yl-1,2-thiazol-5-yl)diazenyl]-5-[hexan-2-yl(propyl)amino]phenyl]acetamide
PubChem CID19044082
Molecular FormulaC27H40N6OS
Molecular Weight496.73 g/mol
Exact Mass496.30
IUPAC NameN-[2-[(4-cyano-3-hexan-2-yl-1,2-thiazol-5-yl)diazenyl]-5-[hexan-2-yl(propyl)amino]phenyl]acetamide
SMILESCCCCC(C)c1nsc(/N=N/c2ccc(N(CCC)C(C)CCCC)cc2NC(C)=O)c1C#N
InChIInChI=1S/C27H40N6OS/c1-7-10-12-19(4)26-23(18-28)27(35-32-26)31-30-24-15-14-22(17-25(24)29-21(6)34)33(16-9-3)20(5)13-11-8-2/h14-15,17,19-20H,7-13,16H2,1-6H3,(H,29,34)/b31-30+
InChIKeyFBTAGAVSECLSDN-NVQSTNCTSA-N
XLogP8.48
TPSA93.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyano-3-hexan-2-yl-1,2-thiazol-5-yl)diazenyl]-5-[hexan-2-yl(propyl)amino]phenyl]acetamide?
The IUPAC name of N-[2-[(4-cyano-3-hexan-2-yl-1,2-thiazol-5-yl)diazenyl]-5-[hexan-2-yl(propyl)amino]phenyl]acetamide (CID 19044082) is N-[2-[(4-cyano-3-hexan-2-yl-1,2-thiazol-5-yl)diazenyl]-5-[hexan-2-yl(propyl)amino]phenyl]acetamide.
What is the SMILES notation for N-[2-[(4-cyano-3-hexan-2-yl-1,2-thiazol-5-yl)diazenyl]-5-[hexan-2-yl(propyl)amino]phenyl]acetamide?
The canonical SMILES for N-[2-[(4-cyano-3-hexan-2-yl-1,2-thiazol-5-yl)diazenyl]-5-[hexan-2-yl(propyl)amino]phenyl]acetamide is CCCCC(C)c1nsc(/N=N/c2ccc(N(CCC)C(C)CCCC)cc2NC(C)=O)c1C#N.
What is the InChIKey of N-[2-[(4-cyano-3-hexan-2-yl-1,2-thiazol-5-yl)diazenyl]-5-[hexan-2-yl(propyl)amino]phenyl]acetamide?
The InChIKey is FBTAGAVSECLSDN-NVQSTNCTSA-N. The full InChI is InChI=1S/C27H40N6OS/c1-7-10-12-19(4)26-23(18-28)27(35-32-26)31-30-24-15-14-22(17-25(24)29-21(6)34)33(16-9-3)20(5)13-11-8-2/h14-15,17,19-20H,7-13,16H2,1-6H3,(H,29,34)/b31-30+.
What are the key properties of N-[2-[(4-cyano-3-hexan-2-yl-1,2-thiazol-5-yl)diazenyl]-5-[hexan-2-yl(propyl)amino]phenyl]acetamide?
N-[2-[(4-cyano-3-hexan-2-yl-1,2-thiazol-5-yl)diazenyl]-5-[hexan-2-yl(propyl)amino]phenyl]acetamide has a molecular weight of 496.73 g/mol, XLogP of 8.48, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyano-3-hexan-2-yl-1,2-thiazol-5-yl)diazenyl]-5-[hexan-2-yl(propyl)amino]phenyl]acetamide is sourced from PubChem (CID 19044082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).