2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxylic acid

C15H20N2O3S — CID 60949286

IUPAC2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C15H20N2O3S/c18-14(12-9-13(12)15(19)20)17-5-2-4-16(6-7-17)10-11-3-1-8-21-11/h1,3,8,12-13H,2,4-7,9-10H2,(H,19,20)
InChIKeyUSWIPEZPEKAKDD-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.50
Rot. Bonds4

About 2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxylic acid

2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 60949286) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID60949286
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C15H20N2O3S/c18-14(12-9-13(12)15(19)20)17-5-2-4-16(6-7-17)10-11-3-1-8-21-11/h1,3,8,12-13H,2,4-7,9-10H2,(H,19,20)
InChIKeyUSWIPEZPEKAKDD-UHFFFAOYSA-N
XLogP1.50
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-phenylcyclopropyl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 56819682
(2-methylcyclopropyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 78801873
3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 156608361
(2-hydroxycyclopentyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 110015109
[(2R)-pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 104900969
pyrrolidin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 63006136
1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]but-2-en-1-one
CID 112727360
4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 78982831
(2S)-2-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 61164699
3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 64683895
3-chloro-2-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 62727225
piperidin-2-yl-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 60937029

Frequently Asked Questions

What is the IUPAC name of 2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxylic acid (CID 60949286) is 2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of 2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is USWIPEZPEKAKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-14(12-9-13(12)15(19)20)17-5-2-4-16(6-7-17)10-11-3-1-8-21-11/h1,3,8,12-13H,2,4-7,9-10H2,(H,19,20).
What are the key properties of 2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxylic acid?
2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 60949286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).