N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxamide

C13H18N4O2S2 — CID 90743633

IUPACN-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESO=C(NC[C@@H]1CN[C@H](C(=O)N2CCSC2)C1)c1cncs1
InChIInChI=1S/C13H18N4O2S2/c18-12(11-6-14-7-21-11)16-5-9-3-10(15-4-9)13(19)17-1-2-20-8-17/h6-7,9-10,15H,1-5,8H2,(H,16,18)/t9-,10-/m0/s1
InChIKeyPUWGEKGPSXIGDX-UWVGGRQHSA-N
MW326.45 g/mol
LogP0.38
Rot. Bonds4

About N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxamide

N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 90743633) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID90743633
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC NameN-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESO=C(NC[C@@H]1CN[C@H](C(=O)N2CCSC2)C1)c1cncs1
InChIInChI=1S/C13H18N4O2S2/c18-12(11-6-14-7-21-11)16-5-9-3-10(15-4-9)13(19)17-1-2-20-8-17/h6-7,9-10,15H,1-5,8H2,(H,16,18)/t9-,10-/m0/s1
InChIKeyPUWGEKGPSXIGDX-UWVGGRQHSA-N
XLogP0.38
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxamide (CID 90743633) is N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxamide is O=C(NC[C@@H]1CN[C@H](C(=O)N2CCSC2)C1)c1cncs1.
What is the InChIKey of N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is PUWGEKGPSXIGDX-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c18-12(11-6-14-7-21-11)16-5-9-3-10(15-4-9)13(19)17-1-2-20-8-17/h6-7,9-10,15H,1-5,8H2,(H,16,18)/t9-,10-/m0/s1.
What are the key properties of N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxamide?
N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 326.45 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90743633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).