4-benzoyl-N-[4-(1,3-thiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide

C22H22N4O2S — CID 112824892

IUPAC4-benzoyl-N-[4-(1,3-thiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(-c2nccs2)cc1)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C22H22N4O2S/c27-21(18-5-2-1-3-6-18)25-12-4-13-26(15-14-25)22(28)24-19-9-7-17(8-10-19)20-23-11-16-29-20/h1-3,5-11,16H,4,12-15H2,(H,24,28)
InChIKeyHAZRPJVYNNBBTH-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.19
Rot. Bonds3

About 4-benzoyl-N-[4-(1,3-thiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide

4-benzoyl-N-[4-(1,3-thiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 112824892) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-benzoyl-N-[4-(1,3-thiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-benzoyl-N-[4-(1,3-thiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID112824892
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name4-benzoyl-N-[4-(1,3-thiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(-c2nccs2)cc1)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C22H22N4O2S/c27-21(18-5-2-1-3-6-18)25-12-4-13-26(15-14-25)22(28)24-19-9-7-17(8-10-19)20-23-11-16-29-20/h1-3,5-11,16H,4,12-15H2,(H,24,28)
InChIKeyHAZRPJVYNNBBTH-UHFFFAOYSA-N
XLogP4.19
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 75502898
4-benzoyl-N-(4-propan-2-ylphenyl)-1,4-diazepane-1-carboxamide
CID 24948679
1-(pyridine-2-carbonyl)-N-[4-(1,3-thiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 126777615
N-(2-oxo-2-pyrrolidin-1-ylethyl)-N'-[4-(1,3-thiazol-2-yl)phenyl]oxamide
CID 86996837
(3S,4S)-1-[[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122074444
(4-methylpiperazin-1-yl)-[3-(1,3-thiazol-2-yl)phenyl]methanone
CID 110372090
4-benzoyl-N-[4-(2-methylpropylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
CID 112838505
4-benzoyl-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 60546042
4-benzoyl-N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]piperazine-1-carboxamide
CID 60563188
3-(4-carbamoyl-1-methylpyrazol-3-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]piperidine-1-carboxamide
CID 128972578
(4-pyridin-2-ylpiperazin-1-yl)-[3-(1,3-thiazol-2-yl)phenyl]methanone
CID 110372125
N-phenyl-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
CID 51186037

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[4-(1,3-thiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-benzoyl-N-[4-(1,3-thiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide (CID 112824892) is 4-benzoyl-N-[4-(1,3-thiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-benzoyl-N-[4-(1,3-thiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-benzoyl-N-[4-(1,3-thiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide is O=C(Nc1ccc(-c2nccs2)cc1)N1CCCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 4-benzoyl-N-[4-(1,3-thiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is HAZRPJVYNNBBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c27-21(18-5-2-1-3-6-18)25-12-4-13-26(15-14-25)22(28)24-19-9-7-17(8-10-19)20-23-11-16-29-20/h1-3,5-11,16H,4,12-15H2,(H,24,28).
What are the key properties of 4-benzoyl-N-[4-(1,3-thiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide?
4-benzoyl-N-[4-(1,3-thiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[4-(1,3-thiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 112824892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).