(2S)-2-ethoxy-2-phenyl-N-[5-[[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]acetamide

C20H23N7O2S — CID 148943418

IUPAC(2S)-2-ethoxy-2-phenyl-N-[5-[[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCO[C@H](C(=O)Nc1nnc(C[C@@H]2CCN(c3nccnn3)C2)s1)c1ccccc1
InChIInChI=1S/C20H23N7O2S/c1-2-29-17(15-6-4-3-5-7-15)18(28)23-20-26-24-16(30-20)12-14-8-11-27(13-14)19-21-9-10-22-25-19/h3-7,9-10,14,17H,2,8,11-13H2,1H3,(H,23,26,28)/t14-,17-/m0/s1
InChIKeyPOIZIVPLIWJRIB-YOEHRIQHSA-N
MW425.52 g/mol
LogP2.51
Rot. Bonds8

About (2S)-2-ethoxy-2-phenyl-N-[5-[[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]acetamide

(2S)-2-ethoxy-2-phenyl-N-[5-[[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 148943418) has the molecular formula C20H23N7O2S and a molecular weight of 425.52 g/mol. Its IUPAC name is (2S)-2-ethoxy-2-phenyl-N-[5-[[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name(2S)-2-ethoxy-2-phenyl-N-[5-[[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID148943418
Molecular FormulaC20H23N7O2S
Molecular Weight425.52 g/mol
Exact Mass425.16
IUPAC Name(2S)-2-ethoxy-2-phenyl-N-[5-[[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCCO[C@H](C(=O)Nc1nnc(C[C@@H]2CCN(c3nccnn3)C2)s1)c1ccccc1
InChIInChI=1S/C20H23N7O2S/c1-2-29-17(15-6-4-3-5-7-15)18(28)23-20-26-24-16(30-20)12-14-8-11-27(13-14)19-21-9-10-22-25-19/h3-7,9-10,14,17H,2,8,11-13H2,1H3,(H,23,26,28)/t14-,17-/m0/s1
InChIKeyPOIZIVPLIWJRIB-YOEHRIQHSA-N
XLogP2.51
TPSA106.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-ethoxy-2-(3-methoxyphenyl)-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 118554530
2-methoxy-2-phenyl-N-[5-[[1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 123401266
(2R)-2-ethoxy-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 118542694
(2S)-2-ethoxy-2-phenyl-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 118554607
(1R)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;(1S)-1-ethoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 160883121
(2S)-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 129161444
(1S)-1-ethoxy-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 162131991
(2R)-2-[3-(3,3-difluoroazetidin-1-yl)phenyl]-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 129161462
bis((2R)-2-methoxy-2-(3-methoxyphenyl)-N-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide);bis((2S)-2-methoxy-2-(3-methoxyphenyl)-N-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide);bis((2R)-2-methoxy-2-phenyl-N-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide);bis((2S)-2-methoxy-2-phenyl-N-[5-[(4-pyridazin-3-ylcyclohexyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide)
CID 163551655
(1S)-1-methoxy-1-phenyl-3-[5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]propan-2-one;5-[[(3S)-1-pyridazin-3-ylpyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 159442090
(2R)-2-ethoxy-2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 156907830
(2R)-2-(3,5-dimethoxyphenyl)-2-ethoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 129161450

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-2-phenyl-N-[5-[[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of (2S)-2-ethoxy-2-phenyl-N-[5-[[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 148943418) is (2S)-2-ethoxy-2-phenyl-N-[5-[[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for (2S)-2-ethoxy-2-phenyl-N-[5-[[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for (2S)-2-ethoxy-2-phenyl-N-[5-[[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]acetamide is CCO[C@H](C(=O)Nc1nnc(C[C@@H]2CCN(c3nccnn3)C2)s1)c1ccccc1.
What is the InChIKey of (2S)-2-ethoxy-2-phenyl-N-[5-[[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is POIZIVPLIWJRIB-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H23N7O2S/c1-2-29-17(15-6-4-3-5-7-15)18(28)23-20-26-24-16(30-20)12-14-8-11-27(13-14)19-21-9-10-22-25-19/h3-7,9-10,14,17H,2,8,11-13H2,1H3,(H,23,26,28)/t14-,17-/m0/s1.
What are the key properties of (2S)-2-ethoxy-2-phenyl-N-[5-[[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]acetamide?
(2S)-2-ethoxy-2-phenyl-N-[5-[[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 425.52 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-2-phenyl-N-[5-[[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]methyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 148943418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).