2-[4-(thiolan-3-ylmethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid

C13H23N3O3S — CID 107297352

IUPAC2-[4-(thiolan-3-ylmethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)NCC2CCSC2)CC1
InChIInChI=1S/C13H23N3O3S/c17-12(18)9-15-3-1-4-16(6-5-15)13(19)14-8-11-2-7-20-10-11/h11H,1-10H2,(H,14,19)(H,17,18)
InChIKeyKEQZNNRYWNMZBZ-UHFFFAOYSA-N
MW301.41 g/mol
LogP0.54
Rot. Bonds4

About 2-[4-(thiolan-3-ylmethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(thiolan-3-ylmethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 107297352) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-[4-(thiolan-3-ylmethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(thiolan-3-ylmethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID107297352
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name2-[4-(thiolan-3-ylmethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)NCC2CCSC2)CC1
InChIInChI=1S/C13H23N3O3S/c17-12(18)9-15-3-1-4-16(6-5-15)13(19)14-8-11-2-7-20-10-11/h11H,1-10H2,(H,14,19)(H,17,18)
InChIKeyKEQZNNRYWNMZBZ-UHFFFAOYSA-N
XLogP0.54
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823597
3-methyl-N-(thiolan-3-ylmethyl)piperidine-1-carboxamide
CID 107295549
2-[4-(thiolan-3-ylcarbamoyl)piperazin-1-yl]acetic acid
CID 103064175
4-ethyl-1-(thiolan-3-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 107297605
2-[4-(2-cyclopentylethylcarbamoyl)piperazin-1-yl]acetic acid
CID 61205575
(2R)-1-(thiolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 107297606
1-(thiolan-3-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 107297455
2-[4-(thiolan-3-ylmethylcarbamoyl)morpholin-2-yl]acetic acid
CID 107297434
2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824119
2-[4-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]piperazin-1-yl]acetic acid
CID 79360162
2-[4-[(4-amino-4-oxobutyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823777
2-[4-(2-methylbutylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823273

Frequently Asked Questions

What is the IUPAC name of 2-[4-(thiolan-3-ylmethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(thiolan-3-ylmethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid (CID 107297352) is 2-[4-(thiolan-3-ylmethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(thiolan-3-ylmethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(thiolan-3-ylmethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(C(=O)NCC2CCSC2)CC1.
What is the InChIKey of 2-[4-(thiolan-3-ylmethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is KEQZNNRYWNMZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c17-12(18)9-15-3-1-4-16(6-5-15)13(19)14-8-11-2-7-20-10-11/h11H,1-10H2,(H,14,19)(H,17,18).
What are the key properties of 2-[4-(thiolan-3-ylmethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(thiolan-3-ylmethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 301.41 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thiolan-3-ylmethylcarbamoyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 107297352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).