2-ethyl-4-methyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-1,3-thiazole-5-carboxamide

C17H21N3O2S — CID 134713583

IUPAC2-ethyl-4-methyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-1,3-thiazole-5-carboxamide
SMILESCCc1nc(C)c(C(=O)N[C@H]2COC[C@H]2Cc2ccncc2)s1
InChIInChI=1S/C17H21N3O2S/c1-3-15-19-11(2)16(23-15)17(21)20-14-10-22-9-13(14)8-12-4-6-18-7-5-12/h4-7,13-14H,3,8-10H2,1-2H3,(H,20,21)/t13-,14+/m1/s1
InChIKeyDVFMIJIOSWXSBH-KGLIPLIRSA-N
MW331.44 g/mol
LogP2.40
Rot. Bonds5

About 2-ethyl-4-methyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-1,3-thiazole-5-carboxamide

2-ethyl-4-methyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-1,3-thiazole-5-carboxamide (PubChem CID 134713583) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-ethyl-4-methyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-ethyl-4-methyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-1,3-thiazole-5-carboxamide
PubChem CID134713583
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-ethyl-4-methyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-1,3-thiazole-5-carboxamide
SMILESCCc1nc(C)c(C(=O)N[C@H]2COC[C@H]2Cc2ccncc2)s1
InChIInChI=1S/C17H21N3O2S/c1-3-15-19-11(2)16(23-15)17(21)20-14-10-22-9-13(14)8-12-4-6-18-7-5-12/h4-7,13-14H,3,8-10H2,1-2H3,(H,20,21)/t13-,14+/m1/s1
InChIKeyDVFMIJIOSWXSBH-KGLIPLIRSA-N
XLogP2.40
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-ethyl-4-methyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-1,3-thiazole-5-carboxamide (CID 134713583) is 2-ethyl-4-methyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-ethyl-4-methyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-ethyl-4-methyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-1,3-thiazole-5-carboxamide is CCc1nc(C)c(C(=O)N[C@H]2COC[C@H]2Cc2ccncc2)s1.
What is the InChIKey of 2-ethyl-4-methyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is DVFMIJIOSWXSBH-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-3-15-19-11(2)16(23-15)17(21)20-14-10-22-9-13(14)8-12-4-6-18-7-5-12/h4-7,13-14H,3,8-10H2,1-2H3,(H,20,21)/t13-,14+/m1/s1.
What are the key properties of 2-ethyl-4-methyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-1,3-thiazole-5-carboxamide?
2-ethyl-4-methyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 134713583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).