2-[4-[cyclopropyl(thiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid

C15H22N2O2S — CID 65061593

IUPAC2-[4-[cyclopropyl(thiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(c2cccs2)C2CC2)CC1
InChIInChI=1S/C15H22N2O2S/c18-14(19)11-16-6-2-7-17(9-8-16)15(12-4-5-12)13-3-1-10-20-13/h1,3,10,12,15H,2,4-9,11H2,(H,18,19)
InChIKeyDHPMMXFIAAOJMD-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.29
Rot. Bonds5

About 2-[4-[cyclopropyl(thiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[cyclopropyl(thiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 65061593) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[4-[cyclopropyl(thiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[cyclopropyl(thiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID65061593
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-[4-[cyclopropyl(thiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(c2cccs2)C2CC2)CC1
InChIInChI=1S/C15H22N2O2S/c18-14(19)11-16-6-2-7-17(9-8-16)15(12-4-5-12)13-3-1-10-20-13/h1,3,10,12,15H,2,4-9,11H2,(H,18,19)
InChIKeyDHPMMXFIAAOJMD-UHFFFAOYSA-N
XLogP2.29
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[cyclopropyl(thiophen-2-yl)methyl]piperazin-1-yl]acetic acid
CID 65055723
2-[1-[cyclopropyl(thiophen-2-yl)methyl]piperidin-4-yl]acetic acid
CID 79606463
2-[4-(1-cyclopentylethyl)-1,4-diazepan-1-yl]acetic acid
CID 65061835
2-[4-(1-phenylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 65061746
1-[cyclopropyl(thiophen-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064495
2-(4-propan-2-yl-1,4-diazepan-1-yl)acetic acid
CID 62823989
2-[4-(1-cyclobutylpropan-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 113490288
2-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]acetic acid
CID 43521795
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,4-diazepan-1-yl]acetic acid
CID 106758949
2-[4-[1-(2-bromophenyl)ethyl]-1,4-diazepan-1-yl]acetic acid
CID 65061644
2-[4-[2-cyclopropyl-3-[1-(thiophen-2-ylmethyl)triazol-4-yl]propanoyl]piperazin-1-yl]acetic acid
CID 146146830

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclopropyl(thiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[cyclopropyl(thiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid (CID 65061593) is 2-[4-[cyclopropyl(thiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[cyclopropyl(thiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[cyclopropyl(thiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(C(c2cccs2)C2CC2)CC1.
What is the InChIKey of 2-[4-[cyclopropyl(thiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is DHPMMXFIAAOJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c18-14(19)11-16-6-2-7-17(9-8-16)15(12-4-5-12)13-3-1-10-20-13/h1,3,10,12,15H,2,4-9,11H2,(H,18,19).
What are the key properties of 2-[4-[cyclopropyl(thiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[cyclopropyl(thiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 294.42 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclopropyl(thiophen-2-yl)methyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 65061593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).