2-ethoxy-5-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole

C14H21N5OS — CID 95609625

IUPAC2-ethoxy-5-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole
SMILESCCOc1nnc(CN2CCC[C@H]2Cn2cc(C)cn2)s1
InChIInChI=1S/C14H21N5OS/c1-3-20-14-17-16-13(21-14)10-18-6-4-5-12(18)9-19-8-11(2)7-15-19/h7-8,12H,3-6,9-10H2,1-2H3/t12-/m0/s1
InChIKeyFQEKNYPJMJARDD-LBPRGKRZSA-N
MW307.42 g/mol
LogP2.11
Rot. Bonds6

About 2-ethoxy-5-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole

2-ethoxy-5-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole (PubChem CID 95609625) has the molecular formula C14H21N5OS and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-ethoxy-5-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-ethoxy-5-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole
PubChem CID95609625
Molecular FormulaC14H21N5OS
Molecular Weight307.42 g/mol
Exact Mass307.15
IUPAC Name2-ethoxy-5-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole
SMILESCCOc1nnc(CN2CCC[C@H]2Cn2cc(C)cn2)s1
InChIInChI=1S/C14H21N5OS/c1-3-20-14-17-16-13(21-14)10-18-6-4-5-12(18)9-19-8-11(2)7-15-19/h7-8,12H,3-6,9-10H2,1-2H3/t12-/m0/s1
InChIKeyFQEKNYPJMJARDD-LBPRGKRZSA-N
XLogP2.11
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-ethoxy-5-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole (CID 95609625) is 2-ethoxy-5-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-ethoxy-5-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-ethoxy-5-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole is CCOc1nnc(CN2CCC[C@H]2Cn2cc(C)cn2)s1.
What is the InChIKey of 2-ethoxy-5-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole?
The InChIKey is FQEKNYPJMJARDD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N5OS/c1-3-20-14-17-16-13(21-14)10-18-6-4-5-12(18)9-19-8-11(2)7-15-19/h7-8,12H,3-6,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-ethoxy-5-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole?
2-ethoxy-5-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole has a molecular weight of 307.42 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 95609625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).