N-[(3R,5S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide

C17H25N7O3 — CID 72918644

IUPACN-[(3R,5S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCc1cc(CN2C[C@H](NC(=O)c3ncn[nH]3)C[C@H]2C(=O)NC(C)C)on1
InChIInChI=1S/C17H25N7O3/c1-4-11-5-13(27-23-11)8-24-7-12(6-14(24)16(25)20-10(2)3)21-17(26)15-18-9-19-22-15/h5,9-10,12,14H,4,6-8H2,1-3H3,(H,20,25)(H,21,26)(H,18,19,22)/t12-,14+/m1/s1
InChIKeyWHTNTMAFMILHSN-OCCSQVGLSA-N
MW375.43 g/mol
LogP0.25
Rot. Bonds7

About N-[(3R,5S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide

N-[(3R,5S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 72918644) has the molecular formula C17H25N7O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[(3R,5S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID72918644
Molecular FormulaC17H25N7O3
Molecular Weight375.43 g/mol
Exact Mass375.20
IUPAC NameN-[(3R,5S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCc1cc(CN2C[C@H](NC(=O)c3ncn[nH]3)C[C@H]2C(=O)NC(C)C)on1
InChIInChI=1S/C17H25N7O3/c1-4-11-5-13(27-23-11)8-24-7-12(6-14(24)16(25)20-10(2)3)21-17(26)15-18-9-19-22-15/h5,9-10,12,14H,4,6-8H2,1-3H3,(H,20,25)(H,21,26)(H,18,19,22)/t12-,14+/m1/s1
InChIKeyWHTNTMAFMILHSN-OCCSQVGLSA-N
XLogP0.25
TPSA129.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[(3R,5S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide (CID 72918644) is N-[(3R,5S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[(3R,5S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[(3R,5S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide is CCc1cc(CN2C[C@H](NC(=O)c3ncn[nH]3)C[C@H]2C(=O)NC(C)C)on1.
What is the InChIKey of N-[(3R,5S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is WHTNTMAFMILHSN-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H25N7O3/c1-4-11-5-13(27-23-11)8-24-7-12(6-14(24)16(25)20-10(2)3)21-17(26)15-18-9-19-22-15/h5,9-10,12,14H,4,6-8H2,1-3H3,(H,20,25)(H,21,26)(H,18,19,22)/t12-,14+/m1/s1.
What are the key properties of N-[(3R,5S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide?
N-[(3R,5S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-(propan-2-ylcarbamoyl)pyrrolidin-3-yl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 72918644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).