1-cyano-N-[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide

C16H23N5O2S — CID 130364549

IUPAC1-cyano-N-[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCOCC1CCCN1Cc1cnc(NC(=O)C2CCN(C#N)C2)s1
InChIInChI=1S/C16H23N5O2S/c1-23-10-13-3-2-5-21(13)9-14-7-18-16(24-14)19-15(22)12-4-6-20(8-12)11-17/h7,12-13H,2-6,8-10H2,1H3,(H,18,19,22)
InChIKeyDLOJFQRZKOZSKI-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.50
Rot. Bonds6

About 1-cyano-N-[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide

1-cyano-N-[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 130364549) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-cyano-N-[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID130364549
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name1-cyano-N-[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCOCC1CCCN1Cc1cnc(NC(=O)C2CCN(C#N)C2)s1
InChIInChI=1S/C16H23N5O2S/c1-23-10-13-3-2-5-21(13)9-14-7-18-16(24-14)19-15(22)12-4-6-20(8-12)11-17/h7,12-13H,2-6,8-10H2,1H3,(H,18,19,22)
InChIKeyDLOJFQRZKOZSKI-UHFFFAOYSA-N
XLogP1.50
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-cyano-N-[5-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide;(3S)-1-cyano-N-[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 157411964
(2S,3S)-3-[[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]-2-methylpyrrolidine-1-carboxylic acid
CID 118980555
(2S,3S)-N-[5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-methylpyrrolidine-3-carboxamide
CID 118980272
5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-phenylethynyl)-1,3-thiazole
CID 58227463
tert-butyl N-[5-[[(2R)-2-methoxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamate
CID 174862620
1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980961
N-[5-(2-acetamidophenyl)-1,3-thiazol-2-yl]-1-cyanopyrrolidine-3-carboxamide
CID 130364589
2-(2-methoxyethoxy)-N-[5-[(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 108745632
(3S)-1-cyano-N-[5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980931
1-cyano-N-[5-(3-methyl-2H-indazol-5-yl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980994
1-[(2-acetamido-1,3-thiazol-5-yl)methyl]-N-cyclohexylpiperidine-3-carboxamide
CID 163368407
methyl 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylate
CID 79771450

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-cyano-N-[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (CID 130364549) is 1-cyano-N-[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-cyano-N-[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-cyano-N-[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is COCC1CCCN1Cc1cnc(NC(=O)C2CCN(C#N)C2)s1.
What is the InChIKey of 1-cyano-N-[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is DLOJFQRZKOZSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-23-10-13-3-2-5-21(13)9-14-7-18-16(24-14)19-15(22)12-4-6-20(8-12)11-17/h7,12-13H,2-6,8-10H2,1H3,(H,18,19,22).
What are the key properties of 1-cyano-N-[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide?
1-cyano-N-[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 349.46 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 130364549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).