2-[4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid

C13H20N2O2S — CID 65062127

IUPAC2-[4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid
SMILESCc1ccc(CN2CCCN(CC(=O)O)CC2)s1
InChIInChI=1S/C13H20N2O2S/c1-11-3-4-12(18-11)9-14-5-2-6-15(8-7-14)10-13(16)17/h3-4H,2,5-10H2,1H3,(H,16,17)
InChIKeyBVHFOWLNWRLBBE-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.65
Rot. Bonds4

About 2-[4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 65062127) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID65062127
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-[4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid
SMILESCc1ccc(CN2CCCN(CC(=O)O)CC2)s1
InChIInChI=1S/C13H20N2O2S/c1-11-3-4-12(18-11)9-14-5-2-6-15(8-7-14)10-13(16)17/h3-4H,2,5-10H2,1H3,(H,16,17)
InChIKeyBVHFOWLNWRLBBE-UHFFFAOYSA-N
XLogP1.65
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-[4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 162374363
3-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]propanoic acid
CID 65062242
1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4044656
2-[4-[[5-(4-bromophenyl)thiophen-2-yl]methyl]piperazin-1-yl]acetic acid
CID 119134593
2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid
CID 170226705
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
1-[(5-methylthiophen-2-yl)methyl]-4-(2-phenylethyl)piperazine
CID 3642631
2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 55119291
4-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine
CID 71220628
2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 62823811
(3R)-1-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97141674
7-[(5-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155830854

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid (CID 65062127) is 2-[4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid is Cc1ccc(CN2CCCN(CC(=O)O)CC2)s1.
What is the InChIKey of 2-[4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is BVHFOWLNWRLBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-11-3-4-12(18-11)9-14-5-2-6-15(8-7-14)10-13(16)17/h3-4H,2,5-10H2,1H3,(H,16,17).
What are the key properties of 2-[4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 268.38 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 65062127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).