1-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid

C15H21NO3S — CID 60952628

IUPAC1-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCc1ccsc1CN(C)C(=O)CC1(C(=O)O)CCCC1
InChIInChI=1S/C15H21NO3S/c1-11-5-8-20-12(11)10-16(2)13(17)9-15(14(18)19)6-3-4-7-15/h5,8H,3-4,6-7,9-10H2,1-2H3,(H,18,19)
InChIKeyJLZBECRYBGIOLK-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.05
Rot. Bonds5

About 1-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid

1-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid (PubChem CID 60952628) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 1-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
PubChem CID60952628
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name1-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCc1ccsc1CN(C)C(=O)CC1(C(=O)O)CCCC1
InChIInChI=1S/C15H21NO3S/c1-11-5-8-20-12(11)10-16(2)13(17)9-15(14(18)19)6-3-4-7-15/h5,8H,3-4,6-7,9-10H2,1-2H3,(H,18,19)
InChIKeyJLZBECRYBGIOLK-UHFFFAOYSA-N
XLogP3.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(aminomethyl)-N-methyl-N-[(3-methylthiophen-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119689274
1-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43385413
1-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 43527993
2-amino-N-methyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 60718810
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-sulfanylpropanamide
CID 115167982
3-hydroxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 115139250
N-methyl-N-[(3-methylthiophen-2-yl)methyl]butanamide
CID 60651297
1-[2-[(3-hydroxyphenyl)methyl-methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 60951395
1-amino-N-methyl-N-[(3-methylthiophen-2-yl)methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119689266
N,3,3-trimethyl-N-[(3-methylthiophen-2-yl)methyl]butanamide
CID 51073057
4-amino-N-methyl-N-[(3-methylthiophen-2-yl)methyl]butanamide
CID 60939275
1-[2-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43588299

Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid (CID 60952628) is 1-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid is Cc1ccsc1CN(C)C(=O)CC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The InChIKey is JLZBECRYBGIOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11-5-8-20-12(11)10-16(2)13(17)9-15(14(18)19)6-3-4-7-15/h5,8H,3-4,6-7,9-10H2,1-2H3,(H,18,19).
What are the key properties of 1-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
1-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid has a molecular weight of 295.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 60952628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).