(2S)-N-cyclopropyl-1-[2-(3-methoxyphenyl)sulfanylacetyl]piperazine-2-carboxamide

C17H23N3O3S — CID 95721031

IUPAC(2S)-N-cyclopropyl-1-[2-(3-methoxyphenyl)sulfanylacetyl]piperazine-2-carboxamide
SMILESCOc1cccc(SCC(=O)N2CCNC[C@H]2C(=O)NC2CC2)c1
InChIInChI=1S/C17H23N3O3S/c1-23-13-3-2-4-14(9-13)24-11-16(21)20-8-7-18-10-15(20)17(22)19-12-5-6-12/h2-4,9,12,15,18H,5-8,10-11H2,1H3,(H,19,22)/t15-/m0/s1
InChIKeyDJRLSSHPBCUDJJ-HNNXBMFYSA-N
MW349.46 g/mol
LogP0.87
Rot. Bonds6

About (2S)-N-cyclopropyl-1-[2-(3-methoxyphenyl)sulfanylacetyl]piperazine-2-carboxamide

(2S)-N-cyclopropyl-1-[2-(3-methoxyphenyl)sulfanylacetyl]piperazine-2-carboxamide (PubChem CID 95721031) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-1-[2-(3-methoxyphenyl)sulfanylacetyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-cyclopropyl-1-[2-(3-methoxyphenyl)sulfanylacetyl]piperazine-2-carboxamide
PubChem CID95721031
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name(2S)-N-cyclopropyl-1-[2-(3-methoxyphenyl)sulfanylacetyl]piperazine-2-carboxamide
SMILESCOc1cccc(SCC(=O)N2CCNC[C@H]2C(=O)NC2CC2)c1
InChIInChI=1S/C17H23N3O3S/c1-23-13-3-2-4-14(9-13)24-11-16(21)20-8-7-18-10-15(20)17(22)19-12-5-6-12/h2-4,9,12,15,18H,5-8,10-11H2,1H3,(H,19,22)/t15-/m0/s1
InChIKeyDJRLSSHPBCUDJJ-HNNXBMFYSA-N
XLogP0.87
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-1-[2-(2-methylphenyl)sulfanylacetyl]piperazine-2-carboxamide
CID 56902915
2-(3-methoxyphenyl)sulfanyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119453540
1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 119357019
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 119634037
(2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115400
1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 39044812
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3-methoxyphenyl)sulfanylacetamide
CID 119458861
(2S,4S)-4-amino-1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 70754592
2-(3-methoxyphenyl)sulfanyl-N-methyl-N-piperidin-4-ylacetamide
CID 119444007
N-(1-cyclopropylpyrrolidin-3-yl)-2-(3-methoxyphenyl)sulfanylacetamide
CID 47937957
(2R)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-N-cyclopropylpiperazine-2-carboxamide
CID 95707096
(2S)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-N-cyclopropylpiperazine-2-carboxamide
CID 95707097

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropyl-1-[2-(3-methoxyphenyl)sulfanylacetyl]piperazine-2-carboxamide?
The IUPAC name of (2S)-N-cyclopropyl-1-[2-(3-methoxyphenyl)sulfanylacetyl]piperazine-2-carboxamide (CID 95721031) is (2S)-N-cyclopropyl-1-[2-(3-methoxyphenyl)sulfanylacetyl]piperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-cyclopropyl-1-[2-(3-methoxyphenyl)sulfanylacetyl]piperazine-2-carboxamide?
The canonical SMILES for (2S)-N-cyclopropyl-1-[2-(3-methoxyphenyl)sulfanylacetyl]piperazine-2-carboxamide is COc1cccc(SCC(=O)N2CCNC[C@H]2C(=O)NC2CC2)c1.
What is the InChIKey of (2S)-N-cyclopropyl-1-[2-(3-methoxyphenyl)sulfanylacetyl]piperazine-2-carboxamide?
The InChIKey is DJRLSSHPBCUDJJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-23-13-3-2-4-14(9-13)24-11-16(21)20-8-7-18-10-15(20)17(22)19-12-5-6-12/h2-4,9,12,15,18H,5-8,10-11H2,1H3,(H,19,22)/t15-/m0/s1.
What are the key properties of (2S)-N-cyclopropyl-1-[2-(3-methoxyphenyl)sulfanylacetyl]piperazine-2-carboxamide?
(2S)-N-cyclopropyl-1-[2-(3-methoxyphenyl)sulfanylacetyl]piperazine-2-carboxamide has a molecular weight of 349.46 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropyl-1-[2-(3-methoxyphenyl)sulfanylacetyl]piperazine-2-carboxamide is sourced from PubChem (CID 95721031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).