1-(4-methylsulfanylazepan-1-yl)-3-(propan-2-ylamino)propan-1-one

C13H26N2OS — CID 114237053

IUPAC1-(4-methylsulfanylazepan-1-yl)-3-(propan-2-ylamino)propan-1-one
SMILESCSC1CCCN(C(=O)CCNC(C)C)CC1
InChIInChI=1S/C13H26N2OS/c1-11(2)14-8-6-13(16)15-9-4-5-12(17-3)7-10-15/h11-12,14H,4-10H2,1-3H3
InChIKeyCCFBHISZEZLRLF-UHFFFAOYSA-N
MW258.43 g/mol
LogP2.12
Rot. Bonds5

About 1-(4-methylsulfanylazepan-1-yl)-3-(propan-2-ylamino)propan-1-one

1-(4-methylsulfanylazepan-1-yl)-3-(propan-2-ylamino)propan-1-one (PubChem CID 114237053) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 1-(4-methylsulfanylazepan-1-yl)-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name1-(4-methylsulfanylazepan-1-yl)-3-(propan-2-ylamino)propan-1-one
PubChem CID114237053
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name1-(4-methylsulfanylazepan-1-yl)-3-(propan-2-ylamino)propan-1-one
SMILESCSC1CCCN(C(=O)CCNC(C)C)CC1
InChIInChI=1S/C13H26N2OS/c1-11(2)14-8-6-13(16)15-9-4-5-12(17-3)7-10-15/h11-12,14H,4-10H2,1-3H3
InChIKeyCCFBHISZEZLRLF-UHFFFAOYSA-N
XLogP2.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 113264108
1-(3-hydroxypiperidin-1-yl)-3-(propan-2-ylamino)propan-1-one
CID 60852155
1-(4,4-dimethylpiperidin-1-yl)-3-(propan-2-ylamino)propan-1-one
CID 62930053
N-[1-[3-(propan-2-ylamino)propanoyl]piperidin-4-yl]propanamide
CID 54872195
3-(1-cyclopropylethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 43203458
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 112625056
2-[1-[3-(propan-2-ylamino)propanoyl]piperidin-3-yl]acetic acid
CID 62691166
1-morpholin-4-yl-3-(propan-2-ylamino)propan-1-one
CID 60853589
1-(8-azaspiro[4.5]decan-8-yl)-3-(propan-2-ylamino)propan-1-one
CID 63163607
3,3-dimethyl-5-(4-methylsulfanylazepan-1-yl)-5-oxopentanoic acid
CID 114236760
3-[1-[3-(propan-2-ylamino)propanoyl]piperidin-3-yl]butanoic acid
CID 81046204
1-[4-(dimethylamino)piperidin-1-yl]-4-(propan-2-ylamino)butan-1-one
CID 60849367

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylazepan-1-yl)-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of 1-(4-methylsulfanylazepan-1-yl)-3-(propan-2-ylamino)propan-1-one (CID 114237053) is 1-(4-methylsulfanylazepan-1-yl)-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for 1-(4-methylsulfanylazepan-1-yl)-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for 1-(4-methylsulfanylazepan-1-yl)-3-(propan-2-ylamino)propan-1-one is CSC1CCCN(C(=O)CCNC(C)C)CC1.
What is the InChIKey of 1-(4-methylsulfanylazepan-1-yl)-3-(propan-2-ylamino)propan-1-one?
The InChIKey is CCFBHISZEZLRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-11(2)14-8-6-13(16)15-9-4-5-12(17-3)7-10-15/h11-12,14H,4-10H2,1-3H3.
What are the key properties of 1-(4-methylsulfanylazepan-1-yl)-3-(propan-2-ylamino)propan-1-one?
1-(4-methylsulfanylazepan-1-yl)-3-(propan-2-ylamino)propan-1-one has a molecular weight of 258.43 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylazepan-1-yl)-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 114237053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).