2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methylsulfanylphenyl)propanamide

C21H30N4O2S — CID 138038518

IUPAC2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)C(C)N1CCCN(Cc2nc(C)c(C)o2)CC1
InChIInChI=1S/C21H30N4O2S/c1-15-17(3)27-20(22-15)14-24-10-7-11-25(13-12-24)16(2)21(26)23-18-8-5-6-9-19(18)28-4/h5-6,8-9,16H,7,10-14H2,1-4H3,(H,23,26)
InChIKeyZGMXZGSIYSZNTL-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.55
Rot. Bonds6

About 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methylsulfanylphenyl)propanamide

2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methylsulfanylphenyl)propanamide (PubChem CID 138038518) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methylsulfanylphenyl)propanamide
PubChem CID138038518
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)C(C)N1CCCN(Cc2nc(C)c(C)o2)CC1
InChIInChI=1S/C21H30N4O2S/c1-15-17(3)27-20(22-15)14-24-10-7-11-25(13-12-24)16(2)21(26)23-18-8-5-6-9-19(18)28-4/h5-6,8-9,16H,7,10-14H2,1-4H3,(H,23,26)
InChIKeyZGMXZGSIYSZNTL-UHFFFAOYSA-N
XLogP3.55
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methylsulfanylphenyl)propanamide with MolForge

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Related Compounds

(2S)-2-[4-(furan-2-ylmethyl)piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 31126851
2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]propanoic acid
CID 62310484
2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 138038511
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylsulfanylaniline
CID 113252858
2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 54765813
(2R)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 9390358
3-amino-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 119877129
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide
CID 55506004
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 86825551
(2S)-2-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-naphthalen-1-ylpropanamide
CID 94762816
N-(2,4-dichlorophenyl)-2-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propanamide
CID 42956013
N-(2-chlorophenyl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide
CID 18282245

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methylsulfanylphenyl)propanamide?
The IUPAC name of 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methylsulfanylphenyl)propanamide (CID 138038518) is 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methylsulfanylphenyl)propanamide.
What is the SMILES notation for 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methylsulfanylphenyl)propanamide?
The canonical SMILES for 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methylsulfanylphenyl)propanamide is CSc1ccccc1NC(=O)C(C)N1CCCN(Cc2nc(C)c(C)o2)CC1.
What is the InChIKey of 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methylsulfanylphenyl)propanamide?
The InChIKey is ZGMXZGSIYSZNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-15-17(3)27-20(22-15)14-24-10-7-11-25(13-12-24)16(2)21(26)23-18-8-5-6-9-19(18)28-4/h5-6,8-9,16H,7,10-14H2,1-4H3,(H,23,26).
What are the key properties of 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methylsulfanylphenyl)propanamide?
2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methylsulfanylphenyl)propanamide has a molecular weight of 402.56 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-N-(2-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 138038518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).