N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-4-propan-2-ylthiadiazole-5-carboxamide

C13H22N4O2S — CID 91834632

IUPACN-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCCN1C[C@H](NC(=O)c2snnc2C(C)C)[C@@H](OC)C1
InChIInChI=1S/C13H22N4O2S/c1-5-17-6-9(10(7-17)19-4)14-13(18)12-11(8(2)3)15-16-20-12/h8-10H,5-7H2,1-4H3,(H,14,18)/t9-,10-/m0/s1
InChIKeyCFOVOBFLABGBQG-UWVGGRQHSA-N
MW298.41 g/mol
LogP1.11
Rot. Bonds5

About N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-4-propan-2-ylthiadiazole-5-carboxamide

N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-4-propan-2-ylthiadiazole-5-carboxamide (PubChem CID 91834632) has the molecular formula C13H22N4O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-4-propan-2-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-4-propan-2-ylthiadiazole-5-carboxamide
PubChem CID91834632
Molecular FormulaC13H22N4O2S
Molecular Weight298.41 g/mol
Exact Mass298.15
IUPAC NameN-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCCN1C[C@H](NC(=O)c2snnc2C(C)C)[C@@H](OC)C1
InChIInChI=1S/C13H22N4O2S/c1-5-17-6-9(10(7-17)19-4)14-13(18)12-11(8(2)3)15-16-20-12/h8-10H,5-7H2,1-4H3,(H,14,18)/t9-,10-/m0/s1
InChIKeyCFOVOBFLABGBQG-UWVGGRQHSA-N
XLogP1.11
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-4-propan-2-ylthiadiazole-5-carboxamide?
The IUPAC name of N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-4-propan-2-ylthiadiazole-5-carboxamide (CID 91834632) is N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-4-propan-2-ylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-4-propan-2-ylthiadiazole-5-carboxamide?
The canonical SMILES for N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-4-propan-2-ylthiadiazole-5-carboxamide is CCN1C[C@H](NC(=O)c2snnc2C(C)C)[C@@H](OC)C1.
What is the InChIKey of N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-4-propan-2-ylthiadiazole-5-carboxamide?
The InChIKey is CFOVOBFLABGBQG-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H22N4O2S/c1-5-17-6-9(10(7-17)19-4)14-13(18)12-11(8(2)3)15-16-20-12/h8-10H,5-7H2,1-4H3,(H,14,18)/t9-,10-/m0/s1.
What are the key properties of N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-4-propan-2-ylthiadiazole-5-carboxamide?
N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-4-propan-2-ylthiadiazole-5-carboxamide has a molecular weight of 298.41 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-4-propan-2-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 91834632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).