N-(3-phenylpropyl)-7-(1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide

C21H23N5O2S — CID 155917182

IUPACN-(3-phenylpropyl)-7-(1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide
SMILESO=C(NCCCc1ccccc1)c1cn2c(n1)CCN(C(=O)c1cscn1)CC2
InChIInChI=1S/C21H23N5O2S/c27-20(22-9-4-7-16-5-2-1-3-6-16)17-13-26-12-11-25(10-8-19(26)24-17)21(28)18-14-29-15-23-18/h1-3,5-6,13-15H,4,7-12H2,(H,22,27)
InChIKeyFNXYDOOGKHROJH-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.40
Rot. Bonds6

About N-(3-phenylpropyl)-7-(1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide

N-(3-phenylpropyl)-7-(1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide (PubChem CID 155917182) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is N-(3-phenylpropyl)-7-(1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-(3-phenylpropyl)-7-(1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide
PubChem CID155917182
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC NameN-(3-phenylpropyl)-7-(1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide
SMILESO=C(NCCCc1ccccc1)c1cn2c(n1)CCN(C(=O)c1cscn1)CC2
InChIInChI=1S/C21H23N5O2S/c27-20(22-9-4-7-16-5-2-1-3-6-16)17-13-26-12-11-25(10-8-19(26)24-17)21(28)18-14-29-15-23-18/h1-3,5-6,13-15H,4,7-12H2,(H,22,27)
InChIKeyFNXYDOOGKHROJH-UHFFFAOYSA-N
XLogP2.40
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-phenylpropyl)-6-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 109095159
6-(morpholine-4-carbonyl)-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 109096025
N-(3-phenylpropyl)-2-(pyrrolidine-1-carbonyl)pyridine-4-carboxamide
CID 109080564
4-(azepane-1-carbonyl)-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 109089068
4-(4-formylpiperazine-1-carbonyl)-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 109084664
4-[3-(1,3-thiazole-4-carbonylamino)propyl]benzenesulfonyl chloride
CID 63024069
2-(azepane-1-carbonyl)-N-(3-phenylpropyl)pyridine-4-carboxamide
CID 109089026
N-(3-phenylpropyl)-4-(1,3-thiazol-4-ylmethyl)piperazine-1-carboxamide
CID 47071729
4-(4-ethylpiperazine-1-carbonyl)-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 109084444
8-phenyl-N-(pyridin-3-ylmethyl)-7-(1,3-thiazole-4-carbonyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
CID 146072608
(2-fluorophenyl)-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone
CID 110646109
N-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 71975235

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylpropyl)-7-(1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide?
The IUPAC name of N-(3-phenylpropyl)-7-(1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide (CID 155917182) is N-(3-phenylpropyl)-7-(1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-(3-phenylpropyl)-7-(1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-(3-phenylpropyl)-7-(1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide is O=C(NCCCc1ccccc1)c1cn2c(n1)CCN(C(=O)c1cscn1)CC2.
What is the InChIKey of N-(3-phenylpropyl)-7-(1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide?
The InChIKey is FNXYDOOGKHROJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c27-20(22-9-4-7-16-5-2-1-3-6-16)17-13-26-12-11-25(10-8-19(26)24-17)21(28)18-14-29-15-23-18/h1-3,5-6,13-15H,4,7-12H2,(H,22,27).
What are the key properties of N-(3-phenylpropyl)-7-(1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide?
N-(3-phenylpropyl)-7-(1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide has a molecular weight of 409.52 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylpropyl)-7-(1,3-thiazole-4-carbonyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 155917182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).