1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C16H15ClN4O3S2 — CID 55872981

IUPAC1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nccs1)C1CCCN1C(=O)C1CC(c2ccc(Cl)s2)=NO1
InChIInChI=1S/C16H15ClN4O3S2/c17-13-4-3-12(26-13)9-8-11(24-20-9)15(23)21-6-1-2-10(21)14(22)19-16-18-5-7-25-16/h3-5,7,10-11H,1-2,6,8H2,(H,18,19,22)
InChIKeyJHBWBQPZAZUKAK-UHFFFAOYSA-N
MW410.91 g/mol
LogP2.98
Rot. Bonds4

About 1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 55872981) has the molecular formula C16H15ClN4O3S2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID55872981
Molecular FormulaC16H15ClN4O3S2
Molecular Weight410.91 g/mol
Exact Mass410.03
IUPAC Name1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nccs1)C1CCCN1C(=O)C1CC(c2ccc(Cl)s2)=NO1
InChIInChI=1S/C16H15ClN4O3S2/c17-13-4-3-12(26-13)9-8-11(24-20-9)15(23)21-6-1-2-10(21)14(22)19-16-18-5-7-25-16/h3-5,7,10-11H,1-2,6,8H2,(H,18,19,22)
InChIKeyJHBWBQPZAZUKAK-UHFFFAOYSA-N
XLogP2.98
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 55872981) is 1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is O=C(Nc1nccs1)C1CCCN1C(=O)C1CC(c2ccc(Cl)s2)=NO1.
What is the InChIKey of 1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is JHBWBQPZAZUKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3S2/c17-13-4-3-12(26-13)9-8-11(24-20-9)15(23)21-6-1-2-10(21)14(22)19-16-18-5-7-25-16/h3-5,7,10-11H,1-2,6,8H2,(H,18,19,22).
What are the key properties of 1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 410.91 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55872981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).