N-[7-(3,3-dimethylbutyl)-6-methyl-5,6-dihydro-4H-diazepin-3-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide

C21H37N3O2S — CID 123789238

IUPACN-[7-(3,3-dimethylbutyl)-6-methyl-5,6-dihydro-4H-diazepin-3-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide
SMILESCC1CCC(NC(=O)C(C)(C)SC2CCOCC2)=NN=C1CCC(C)(C)C
InChIInChI=1S/C21H37N3O2S/c1-15-7-8-18(24-23-17(15)9-12-20(2,3)4)22-19(25)21(5,6)27-16-10-13-26-14-11-16/h15-16H,7-14H2,1-6H3,(H,22,24,25)
InChIKeySJCPHEQLATXTSS-UHFFFAOYSA-N
MW395.61 g/mol
LogP4.80
Rot. Bonds5

About N-[7-(3,3-dimethylbutyl)-6-methyl-5,6-dihydro-4H-diazepin-3-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide

N-[7-(3,3-dimethylbutyl)-6-methyl-5,6-dihydro-4H-diazepin-3-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide (PubChem CID 123789238) has the molecular formula C21H37N3O2S and a molecular weight of 395.61 g/mol. Its IUPAC name is N-[7-(3,3-dimethylbutyl)-6-methyl-5,6-dihydro-4H-diazepin-3-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[7-(3,3-dimethylbutyl)-6-methyl-5,6-dihydro-4H-diazepin-3-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide
PubChem CID123789238
Molecular FormulaC21H37N3O2S
Molecular Weight395.61 g/mol
Exact Mass395.26
IUPAC NameN-[7-(3,3-dimethylbutyl)-6-methyl-5,6-dihydro-4H-diazepin-3-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide
SMILESCC1CCC(NC(=O)C(C)(C)SC2CCOCC2)=NN=C1CCC(C)(C)C
InChIInChI=1S/C21H37N3O2S/c1-15-7-8-18(24-23-17(15)9-12-20(2,3)4)22-19(25)21(5,6)27-16-10-13-26-14-11-16/h15-16H,7-14H2,1-6H3,(H,22,24,25)
InChIKeySJCPHEQLATXTSS-UHFFFAOYSA-N
XLogP4.80
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.61
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-(oxan-4-ylsulfanyl)propanehydrazide
CID 163881817
2-methyl-2-(oxan-4-ylsulfanyl)-N-[3-(oxolan-3-yl)-1,2-oxazol-5-yl]propanamide
CID 90801928
2-methyl-2-[5-[[2-methyl-2-(oxan-4-ylsulfanyl)propanoyl]amino]-1,2-oxazol-3-yl]propanamide
CID 143964708
N-[3-(3-hydroxy-2-methylpentan-2-yl)-2-methyl-1,2-oxazol-2-ium-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide
CID 91418330
N-[1-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide
CID 136617395
1-(3-tert-butyl-2,3-dihydro-1,2-oxazol-5-yl)-3-[2-methyl-2-(oxan-4-ylsulfanyl)propyl]urea
CID 118486686
3-chloro-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide
CID 63712064
N-[(3Z)-6-(2-hydroxyethoxy)-5,5-dimethyl-4-propoxyhexa-1,3-dien-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide
CID 143964882
2,4-dimethyl-N-[2-(oxan-4-ylsulfanyl)ethyl]-1,3-thiazole-5-carboxamide
CID 86265237
2,2-dimethyl-N-[[(3R,4S)-3-methyloxan-4-yl]methyl]propanamide
CID 141190006
2-methyl-2-(oxan-4-ylmethylsulfanyl)-N-(2-phenylethyl)propanamide
CID 71113758
2,2-dimethyl-N-(oxolan-3-yl)propanamide
CID 58469645

Frequently Asked Questions

What is the IUPAC name of N-[7-(3,3-dimethylbutyl)-6-methyl-5,6-dihydro-4H-diazepin-3-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide?
The IUPAC name of N-[7-(3,3-dimethylbutyl)-6-methyl-5,6-dihydro-4H-diazepin-3-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide (CID 123789238) is N-[7-(3,3-dimethylbutyl)-6-methyl-5,6-dihydro-4H-diazepin-3-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide.
What is the SMILES notation for N-[7-(3,3-dimethylbutyl)-6-methyl-5,6-dihydro-4H-diazepin-3-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide?
The canonical SMILES for N-[7-(3,3-dimethylbutyl)-6-methyl-5,6-dihydro-4H-diazepin-3-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide is CC1CCC(NC(=O)C(C)(C)SC2CCOCC2)=NN=C1CCC(C)(C)C.
What is the InChIKey of N-[7-(3,3-dimethylbutyl)-6-methyl-5,6-dihydro-4H-diazepin-3-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide?
The InChIKey is SJCPHEQLATXTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O2S/c1-15-7-8-18(24-23-17(15)9-12-20(2,3)4)22-19(25)21(5,6)27-16-10-13-26-14-11-16/h15-16H,7-14H2,1-6H3,(H,22,24,25).
What are the key properties of N-[7-(3,3-dimethylbutyl)-6-methyl-5,6-dihydro-4H-diazepin-3-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide?
N-[7-(3,3-dimethylbutyl)-6-methyl-5,6-dihydro-4H-diazepin-3-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide has a molecular weight of 395.61 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(3,3-dimethylbutyl)-6-methyl-5,6-dihydro-4H-diazepin-3-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide is sourced from PubChem (CID 123789238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).