N-[(2E,4Z)-4-amino-5-hydroxyhepta-2,4,6-trien-2-yl]-2-[(1R)-1-[[6-(4-pentylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

C27H38N8O3S — CID 129091430

IUPACN-[(2E,4Z)-4-amino-5-hydroxyhepta-2,4,6-trien-2-yl]-2-[(1R)-1-[[6-(4-pentylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESC=C/C(O)=C(N)\C=C(/C)NC(=O)c1cnc([C@@H](C)NC(=O)c2cc(N3CCN(CCCCC)CC3)ncn2)s1
InChIInChI=1S/C27H38N8O3S/c1-5-7-8-9-34-10-12-35(13-11-34)24-15-21(30-17-31-24)25(37)33-19(4)27-29-16-23(39-27)26(38)32-18(3)14-20(28)22(36)6-2/h6,14-17,19,36H,2,5,7-13,28H2,1,3-4H3,(H,32,38)(H,33,37)/b18-14+,22-20-/t19-/m1/s1
InChIKeyDIBKBIQYAAPJSX-KBSFKKHTSA-N
MW554.72 g/mol
LogP3.28
Rot. Bonds12

About N-[(2E,4Z)-4-amino-5-hydroxyhepta-2,4,6-trien-2-yl]-2-[(1R)-1-[[6-(4-pentylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide

N-[(2E,4Z)-4-amino-5-hydroxyhepta-2,4,6-trien-2-yl]-2-[(1R)-1-[[6-(4-pentylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 129091430) has the molecular formula C27H38N8O3S and a molecular weight of 554.72 g/mol. Its IUPAC name is N-[(2E,4Z)-4-amino-5-hydroxyhepta-2,4,6-trien-2-yl]-2-[(1R)-1-[[6-(4-pentylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2E,4Z)-4-amino-5-hydroxyhepta-2,4,6-trien-2-yl]-2-[(1R)-1-[[6-(4-pentylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID129091430
Molecular FormulaC27H38N8O3S
Molecular Weight554.72 g/mol
Exact Mass554.28
IUPAC NameN-[(2E,4Z)-4-amino-5-hydroxyhepta-2,4,6-trien-2-yl]-2-[(1R)-1-[[6-(4-pentylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESC=C/C(O)=C(N)\C=C(/C)NC(=O)c1cnc([C@@H](C)NC(=O)c2cc(N3CCN(CCCCC)CC3)ncn2)s1
InChIInChI=1S/C27H38N8O3S/c1-5-7-8-9-34-10-12-35(13-11-34)24-15-21(30-17-31-24)25(37)33-19(4)27-29-16-23(39-27)26(38)32-18(3)14-20(28)22(36)6-2/h6,14-17,19,36H,2,5,7-13,28H2,1,3-4H3,(H,32,38)(H,33,37)/b18-14+,22-20-/t19-/m1/s1
InChIKeyDIBKBIQYAAPJSX-KBSFKKHTSA-N
XLogP3.28
TPSA149.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.72
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(2E,4Z)-4-amino-5-hydroxyhepta-2,4,6-trien-2-yl]-2-[(1R)-1-[[6-(4-pentylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-4-amino-5-hydroxyhepta-2,4,6-trien-2-yl]-2-[(1R)-1-[[6-(4-pentylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2E,4Z)-4-amino-5-hydroxyhepta-2,4,6-trien-2-yl]-2-[(1R)-1-[[6-(4-pentylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 129091430) is N-[(2E,4Z)-4-amino-5-hydroxyhepta-2,4,6-trien-2-yl]-2-[(1R)-1-[[6-(4-pentylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2E,4Z)-4-amino-5-hydroxyhepta-2,4,6-trien-2-yl]-2-[(1R)-1-[[6-(4-pentylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2E,4Z)-4-amino-5-hydroxyhepta-2,4,6-trien-2-yl]-2-[(1R)-1-[[6-(4-pentylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is C=C/C(O)=C(N)\C=C(/C)NC(=O)c1cnc([C@@H](C)NC(=O)c2cc(N3CCN(CCCCC)CC3)ncn2)s1.
What is the InChIKey of N-[(2E,4Z)-4-amino-5-hydroxyhepta-2,4,6-trien-2-yl]-2-[(1R)-1-[[6-(4-pentylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is DIBKBIQYAAPJSX-KBSFKKHTSA-N. The full InChI is InChI=1S/C27H38N8O3S/c1-5-7-8-9-34-10-12-35(13-11-34)24-15-21(30-17-31-24)25(37)33-19(4)27-29-16-23(39-27)26(38)32-18(3)14-20(28)22(36)6-2/h6,14-17,19,36H,2,5,7-13,28H2,1,3-4H3,(H,32,38)(H,33,37)/b18-14+,22-20-/t19-/m1/s1.
What are the key properties of N-[(2E,4Z)-4-amino-5-hydroxyhepta-2,4,6-trien-2-yl]-2-[(1R)-1-[[6-(4-pentylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
N-[(2E,4Z)-4-amino-5-hydroxyhepta-2,4,6-trien-2-yl]-2-[(1R)-1-[[6-(4-pentylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 554.72 g/mol, XLogP of 3.28, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-4-amino-5-hydroxyhepta-2,4,6-trien-2-yl]-2-[(1R)-1-[[6-(4-pentylpiperazin-1-yl)pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129091430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).