N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(1,4-thiazepan-4-yl)acetamide

C13H21N3OS — CID 97100147

IUPACN-[(1R)-1-cyano-1-cyclopropylethyl]-2-(1,4-thiazepan-4-yl)acetamide
SMILESC[C@@](C#N)(NC(=O)CN1CCCSCC1)C1CC1
InChIInChI=1S/C13H21N3OS/c1-13(10-14,11-3-4-11)15-12(17)9-16-5-2-7-18-8-6-16/h11H,2-9H2,1H3,(H,15,17)/t13-/m0/s1
InChIKeyJQRYQAZEQVILMI-ZDUSSCGKSA-N
MW267.40 g/mol
LogP1.23
Rot. Bonds4

About N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(1,4-thiazepan-4-yl)acetamide

N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(1,4-thiazepan-4-yl)acetamide (PubChem CID 97100147) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(1,4-thiazepan-4-yl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-cyano-1-cyclopropylethyl]-2-(1,4-thiazepan-4-yl)acetamide
PubChem CID97100147
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC NameN-[(1R)-1-cyano-1-cyclopropylethyl]-2-(1,4-thiazepan-4-yl)acetamide
SMILESC[C@@](C#N)(NC(=O)CN1CCCSCC1)C1CC1
InChIInChI=1S/C13H21N3OS/c1-13(10-14,11-3-4-11)15-12(17)9-16-5-2-7-18-8-6-16/h11H,2-9H2,1H3,(H,15,17)/t13-/m0/s1
InChIKeyJQRYQAZEQVILMI-ZDUSSCGKSA-N
XLogP1.23
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide
CID 11923830
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]acetamide
CID 95308961
4-[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
CID 37193746
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
CID 34944915
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(4-fluorophenyl)piperidin-1-yl]acetamide
CID 97061567
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 31992247
methyl (2R)-1-[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]piperidine-2-carboxylate
CID 79835554
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 9205197
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 78790054
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130441
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-cyclooctylazanium
CID 9265619
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 8934112

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(1,4-thiazepan-4-yl)acetamide?
The IUPAC name of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(1,4-thiazepan-4-yl)acetamide (CID 97100147) is N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(1,4-thiazepan-4-yl)acetamide.
What is the SMILES notation for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(1,4-thiazepan-4-yl)acetamide?
The canonical SMILES for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(1,4-thiazepan-4-yl)acetamide is C[C@@](C#N)(NC(=O)CN1CCCSCC1)C1CC1.
What is the InChIKey of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(1,4-thiazepan-4-yl)acetamide?
The InChIKey is JQRYQAZEQVILMI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-13(10-14,11-3-4-11)15-12(17)9-16-5-2-7-18-8-6-16/h11H,2-9H2,1H3,(H,15,17)/t13-/m0/s1.
What are the key properties of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(1,4-thiazepan-4-yl)acetamide?
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(1,4-thiazepan-4-yl)acetamide has a molecular weight of 267.40 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(1,4-thiazepan-4-yl)acetamide is sourced from PubChem (CID 97100147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).