N-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-phenyl-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide

C27H36N6O3S — CID 162660603

IUPACN-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-phenyl-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide
SMILESCCC(=O)CCCCCC(NC(=O)c1cncs1)c1[nH]c(-c2ccccc2)nc1C(=O)NCCN(C)C
InChIInChI=1S/C27H36N6O3S/c1-4-20(34)13-9-6-10-14-21(30-26(35)22-17-28-18-37-22)23-24(27(36)29-15-16-33(2)3)32-25(31-23)19-11-7-5-8-12-19/h5,7-8,11-12,17-18,21H,4,6,9-10,13-16H2,1-3H3,(H,29,36)(H,30,35)(H,31,32)
InChIKeyDPINOTMBVJNBFU-UHFFFAOYSA-N
MW524.69 g/mol
LogP4.23
Rot. Bonds15

About N-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-phenyl-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide

N-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-phenyl-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide (PubChem CID 162660603) has the molecular formula C27H36N6O3S and a molecular weight of 524.69 g/mol. Its IUPAC name is N-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-phenyl-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-phenyl-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide
PubChem CID162660603
Molecular FormulaC27H36N6O3S
Molecular Weight524.69 g/mol
Exact Mass524.26
IUPAC NameN-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-phenyl-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide
SMILESCCC(=O)CCCCCC(NC(=O)c1cncs1)c1[nH]c(-c2ccccc2)nc1C(=O)NCCN(C)C
InChIInChI=1S/C27H36N6O3S/c1-4-20(34)13-9-6-10-14-21(30-26(35)22-17-28-18-37-22)23-24(27(36)29-15-16-33(2)3)32-25(31-23)19-11-7-5-8-12-19/h5,7-8,11-12,17-18,21H,4,6,9-10,13-16H2,1-3H3,(H,29,36)(H,30,35)(H,31,32)
InChIKeyDPINOTMBVJNBFU-UHFFFAOYSA-N
XLogP4.23
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-phenyl-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-phenyl-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide (CID 162660603) is N-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-phenyl-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-phenyl-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-phenyl-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide is CCC(=O)CCCCCC(NC(=O)c1cncs1)c1[nH]c(-c2ccccc2)nc1C(=O)NCCN(C)C.
What is the InChIKey of N-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-phenyl-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide?
The InChIKey is DPINOTMBVJNBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3S/c1-4-20(34)13-9-6-10-14-21(30-26(35)22-17-28-18-37-22)23-24(27(36)29-15-16-33(2)3)32-25(31-23)19-11-7-5-8-12-19/h5,7-8,11-12,17-18,21H,4,6,9-10,13-16H2,1-3H3,(H,29,36)(H,30,35)(H,31,32).
What are the key properties of N-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-phenyl-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide?
N-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-phenyl-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide has a molecular weight of 524.69 g/mol, XLogP of 4.23, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(dimethylamino)ethylcarbamoyl]-2-phenyl-1H-imidazol-5-yl]-7-oxononyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 162660603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).