N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-5-phenyl-1,3-thiazole-2-carboxamide

C16H16N4OS — CID 129246861

IUPACN-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-5-phenyl-1,3-thiazole-2-carboxamide
SMILESN#CN1CC[C@H](CNC(=O)c2ncc(-c3ccccc3)s2)C1
InChIInChI=1S/C16H16N4OS/c17-11-20-7-6-12(10-20)8-18-15(21)16-19-9-14(22-16)13-4-2-1-3-5-13/h1-5,9,12H,6-8,10H2,(H,18,21)/t12-/m1/s1
InChIKeyNXWSDHWYAPPKQT-GFCCVEGCSA-N
MW312.40 g/mol
LogP2.34
Rot. Bonds4

About N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-5-phenyl-1,3-thiazole-2-carboxamide

N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-5-phenyl-1,3-thiazole-2-carboxamide (PubChem CID 129246861) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-5-phenyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-5-phenyl-1,3-thiazole-2-carboxamide
PubChem CID129246861
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC NameN-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-5-phenyl-1,3-thiazole-2-carboxamide
SMILESN#CN1CC[C@H](CNC(=O)c2ncc(-c3ccccc3)s2)C1
InChIInChI=1S/C16H16N4OS/c17-11-20-7-6-12(10-20)8-18-15(21)16-19-9-14(22-16)13-4-2-1-3-5-13/h1-5,9,12H,6-8,10H2,(H,18,21)/t12-/m1/s1
InChIKeyNXWSDHWYAPPKQT-GFCCVEGCSA-N
XLogP2.34
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-N-((S)-6-amino-1-oxo-1-(thiazol-2-yl)hexan-2-yl)-1-((R)-2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10874168
N-[3-(azepan-1-yl)propyl]-5-phenyl-1,3-thiazole-2-carboxamide
CID 164623440
US10343992, Example 71
CID 122590394
US10343992, Example 70
CID 122590499
US10343992, Example 72
CID 122590506
US10343992, Example 69
CID 122590523
N-[(2S)-1-[(2S)-2-[[(3S)-6-(diaminomethylideneamino)-1-fluoro-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-5-phenyl-1,3-thiazole-2-carboxamide
CID 126679444
N-[6-(hydroxyamino)-6-oxohexyl]-5-phenyl-1,3-thiazole-2-carboxamide
CID 172439149
N-[7-(hydroxyamino)-7-oxoheptyl]-5-(3-methylphenyl)-1,3-thiazole-2-carboxamide
CID 172449737
N-[7-(hydroxyamino)-7-oxoheptyl]-5-(4-methylphenyl)-1,3-thiazole-2-carboxamide
CID 172458371
N-[7-(hydroxyamino)-7-oxoheptyl]-5-phenyl-1,3-thiazole-2-carboxamide
CID 172461553
N-[7-(hydroxyamino)-7-oxoheptyl]-5-(2-methylphenyl)-1,3-thiazole-2-carboxamide
CID 172463295

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-5-phenyl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-5-phenyl-1,3-thiazole-2-carboxamide (CID 129246861) is N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-5-phenyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-5-phenyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-5-phenyl-1,3-thiazole-2-carboxamide is N#CN1CC[C@H](CNC(=O)c2ncc(-c3ccccc3)s2)C1.
What is the InChIKey of N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-5-phenyl-1,3-thiazole-2-carboxamide?
The InChIKey is NXWSDHWYAPPKQT-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16N4OS/c17-11-20-7-6-12(10-20)8-18-15(21)16-19-9-14(22-16)13-4-2-1-3-5-13/h1-5,9,12H,6-8,10H2,(H,18,21)/t12-/m1/s1.
What are the key properties of N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-5-phenyl-1,3-thiazole-2-carboxamide?
N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-5-phenyl-1,3-thiazole-2-carboxamide has a molecular weight of 312.40 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-5-phenyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 129246861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).