2-[[1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]azepan-4-yl]-methylamino]acetic acid

C19H30N2O3S — CID 129008279

IUPAC2-[[1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]azepan-4-yl]-methylamino]acetic acid
SMILESCc1cc(CCCC(=O)N2CCCC(N(C)CC(=O)O)CC2)c(C)s1
InChIInChI=1S/C19H30N2O3S/c1-14-12-16(15(2)25-14)6-4-8-18(22)21-10-5-7-17(9-11-21)20(3)13-19(23)24/h12,17H,4-11,13H2,1-3H3,(H,23,24)
InChIKeyRRMACGSQQIZHKW-UHFFFAOYSA-N
MW366.53 g/mol
LogP3.09
Rot. Bonds7

About 2-[[1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]azepan-4-yl]-methylamino]acetic acid

2-[[1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]azepan-4-yl]-methylamino]acetic acid (PubChem CID 129008279) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is 2-[[1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]azepan-4-yl]-methylamino]acetic acid
PubChem CID129008279
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Name2-[[1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]azepan-4-yl]-methylamino]acetic acid
SMILESCc1cc(CCCC(=O)N2CCCC(N(C)CC(=O)O)CC2)c(C)s1
InChIInChI=1S/C19H30N2O3S/c1-14-12-16(15(2)25-14)6-4-8-18(22)21-10-5-7-17(9-11-21)20(3)13-19(23)24/h12,17H,4-11,13H2,1-3H3,(H,23,24)
InChIKeyRRMACGSQQIZHKW-UHFFFAOYSA-N
XLogP3.09
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]azepan-4-yl]-methylamino]acetic acid with MolForge

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Related Compounds

4-(2,5-dimethylthiophen-3-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
CID 119648458
1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]pyrrolidine-2-carboxylic acid
CID 119355635
2-[[(4S)-1-[3-(2-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129399201
2-[[(4R)-1-[3-(3-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129399152
4-(2,5-dimethylthiophen-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119542487
2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid
CID 129330177
2-[[(4S)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid
CID 129399167
2-[[(4R)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid
CID 129399166
2-[acetyl-[(4S)-1-(4-thiophen-2-ylbutanoyl)azepan-4-yl]amino]acetic acid
CID 129468894
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one
CID 120746097
(3aS,6aR)-2-[4-(2,5-dimethylthiophen-3-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682935
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one;hydrochloride
CID 120746096

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]azepan-4-yl]-methylamino]acetic acid (CID 129008279) is 2-[[1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]azepan-4-yl]-methylamino]acetic acid is Cc1cc(CCCC(=O)N2CCCC(N(C)CC(=O)O)CC2)c(C)s1.
What is the InChIKey of 2-[[1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]azepan-4-yl]-methylamino]acetic acid?
The InChIKey is RRMACGSQQIZHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-14-12-16(15(2)25-14)6-4-8-18(22)21-10-5-7-17(9-11-21)20(3)13-19(23)24/h12,17H,4-11,13H2,1-3H3,(H,23,24).
What are the key properties of 2-[[1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]azepan-4-yl]-methylamino]acetic acid?
2-[[1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]azepan-4-yl]-methylamino]acetic acid has a molecular weight of 366.53 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(2,5-dimethylthiophen-3-yl)butanoyl]azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 129008279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).