2-[1-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]cyclobutyl]acetic acid

C14H19BrN2O3S — CID 81156334

IUPAC2-[1-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]cyclobutyl]acetic acid
SMILESCN(Cc1cc(Br)cs1)C(=O)NCC1(CC(=O)O)CCC1
InChIInChI=1S/C14H19BrN2O3S/c1-17(7-11-5-10(15)8-21-11)13(20)16-9-14(3-2-4-14)6-12(18)19/h5,8H,2-4,6-7,9H2,1H3,(H,16,20)(H,18,19)
InChIKeyCHEDRIOAEVQMBX-UHFFFAOYSA-N
MW375.29 g/mol
LogP3.30
Rot. Bonds6

About 2-[1-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]cyclobutyl]acetic acid

2-[1-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]cyclobutyl]acetic acid (PubChem CID 81156334) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is 2-[1-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]cyclobutyl]acetic acid
PubChem CID81156334
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Name2-[1-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]cyclobutyl]acetic acid
SMILESCN(Cc1cc(Br)cs1)C(=O)NCC1(CC(=O)O)CCC1
InChIInChI=1S/C14H19BrN2O3S/c1-17(7-11-5-10(15)8-21-11)13(20)16-9-14(3-2-4-14)6-12(18)19/h5,8H,2-4,6-7,9H2,1H3,(H,16,20)(H,18,19)
InChIKeyCHEDRIOAEVQMBX-UHFFFAOYSA-N
XLogP3.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[1-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]cyclobutyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]methyl]cyclobutyl]acetic acid
CID 81156096
2-[1-[(dimethylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 81164855
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(methylaminomethyl)cyclobutane-1-carboxamide
CID 115183743
(2S)-3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-hydroxypropanoic acid
CID 114007343
2-(1-aminocyclobutyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylacetamide;hydrochloride
CID 75424655
2-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]-3-methylbutanoic acid
CID 65220827
2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid
CID 54984285
2-(4-bromothiophen-2-yl)-N-[[1-(methylaminomethyl)cyclobutyl]methyl]acetamide
CID 115272124
2-[1-[[[(3-hydroxyphenyl)-methylcarbamoyl]amino]methyl]cyclobutyl]acetic acid
CID 107737252
2-[1-[[[methyl(pentan-3-yl)carbamoyl]amino]methyl]cyclobutyl]acetic acid
CID 81163219
3-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]-2-methoxypropanoic acid
CID 106109943
2-[1-[(4-bromothiophen-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65443494

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]cyclobutyl]acetic acid (CID 81156334) is 2-[1-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]cyclobutyl]acetic acid is CN(Cc1cc(Br)cs1)C(=O)NCC1(CC(=O)O)CCC1.
What is the InChIKey of 2-[1-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]cyclobutyl]acetic acid?
The InChIKey is CHEDRIOAEVQMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-17(7-11-5-10(15)8-21-11)13(20)16-9-14(3-2-4-14)6-12(18)19/h5,8H,2-4,6-7,9H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[1-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]cyclobutyl]acetic acid?
2-[1-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]cyclobutyl]acetic acid has a molecular weight of 375.29 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 81156334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).