1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(triazol-1-yl)butan-1-one

C14H21N5O2S — CID 97160938

IUPAC1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(triazol-1-yl)butan-1-one
SMILESO=C([C@@H]1CSCN1C(=O)CCCn1ccnn1)N1CCCC1
InChIInChI=1S/C14H21N5O2S/c20-13(4-3-8-18-9-5-15-16-18)19-11-22-10-12(19)14(21)17-6-1-2-7-17/h5,9,12H,1-4,6-8,10-11H2/t12-/m0/s1
InChIKeyWCYDEXCGLRTJIF-LBPRGKRZSA-N
MW323.42 g/mol
LogP0.58
Rot. Bonds5

About 1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(triazol-1-yl)butan-1-one

1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(triazol-1-yl)butan-1-one (PubChem CID 97160938) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(triazol-1-yl)butan-1-one
PubChem CID97160938
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC Name1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(triazol-1-yl)butan-1-one
SMILESO=C([C@@H]1CSCN1C(=O)CCCn1ccnn1)N1CCCC1
InChIInChI=1S/C14H21N5O2S/c20-13(4-3-8-18-9-5-15-16-18)19-11-22-10-12(19)14(21)17-6-1-2-7-17/h5,9,12H,1-4,6-8,10-11H2/t12-/m0/s1
InChIKeyWCYDEXCGLRTJIF-LBPRGKRZSA-N
XLogP0.58
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(azepane-1-carbonyl)-1,3-thiazolidin-3-yl]ethanone
CID 86776938
3,3-dimethyl-1-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butan-1-one
CID 42749081
3-[2-(triazol-1-yl)ethylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 113413093
6-iodo-3-[4-oxo-4-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]butyl]-1,4-dihydroquinazolin-2-one
CID 59940868
1-[4-(4-ethylpiperazine-1-carbonyl)-1,3-thiazolidin-3-yl]pentan-1-one
CID 42744753
1-(3-pentanoyl-1,3-thiazolidine-4-carbonyl)piperidine-3-carboxylic acid
CID 119167612
cyclopropyl-[4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]methanone
CID 42745619
1-[3-(triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 43211077
1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-4-(triazol-1-yl)butan-1-one
CID 126797642
1-(4-hydroxypiperidin-1-yl)-3-(triazol-1-yl)propan-1-one
CID 43417117
1-(3-butanoyl-1,3-thiazolidine-4-carbonyl)piperidine-4-carboxylic acid
CID 119166620
2-(3,4-difluorophenyl)-1-[(4S)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]ethanone
CID 124512436

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(triazol-1-yl)butan-1-one?
The IUPAC name of 1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(triazol-1-yl)butan-1-one (CID 97160938) is 1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(triazol-1-yl)butan-1-one is O=C([C@@H]1CSCN1C(=O)CCCn1ccnn1)N1CCCC1.
What is the InChIKey of 1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(triazol-1-yl)butan-1-one?
The InChIKey is WCYDEXCGLRTJIF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N5O2S/c20-13(4-3-8-18-9-5-15-16-18)19-11-22-10-12(19)14(21)17-6-1-2-7-17/h5,9,12H,1-4,6-8,10-11H2/t12-/m0/s1.
What are the key properties of 1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(triazol-1-yl)butan-1-one?
1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(triazol-1-yl)butan-1-one has a molecular weight of 323.42 g/mol, XLogP of 0.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-(pyrrolidine-1-carbonyl)-1,3-thiazolidin-3-yl]-4-(triazol-1-yl)butan-1-one is sourced from PubChem (CID 97160938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).