(2R)-2-(3-hydroxy-5-methoxyphenyl)-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

C19H22N8O4S — CID 163479284

IUPAC(2R)-2-(3-hydroxy-5-methoxyphenyl)-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1cc(O)cc([C@@H](OC)C(=O)Nc2nnc(N[C@@H]3CCN(c4nccnn4)C3)s2)c1
InChIInChI=1S/C19H22N8O4S/c1-30-14-8-11(7-13(28)9-14)15(31-2)16(29)23-19-26-25-18(32-19)22-12-3-6-27(10-12)17-20-4-5-21-24-17/h4-5,7-9,12,15,28H,3,6,10H2,1-2H3,(H,22,25)(H,23,26,29)/t12-,15-/m1/s1
InChIKeyCDCZKSISTWNLNH-IUODEOHRSA-N
MW458.50 g/mol
LogP1.45
Rot. Bonds8

About (2R)-2-(3-hydroxy-5-methoxyphenyl)-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

(2R)-2-(3-hydroxy-5-methoxyphenyl)-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 163479284) has the molecular formula C19H22N8O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is (2R)-2-(3-hydroxy-5-methoxyphenyl)-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name(2R)-2-(3-hydroxy-5-methoxyphenyl)-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID163479284
Molecular FormulaC19H22N8O4S
Molecular Weight458.50 g/mol
Exact Mass458.15
IUPAC Name(2R)-2-(3-hydroxy-5-methoxyphenyl)-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1cc(O)cc([C@@H](OC)C(=O)Nc2nnc(N[C@@H]3CCN(c4nccnn4)C3)s2)c1
InChIInChI=1S/C19H22N8O4S/c1-30-14-8-11(7-13(28)9-14)15(31-2)16(29)23-19-26-25-18(32-19)22-12-3-6-27(10-12)17-20-4-5-21-24-17/h4-5,7-9,12,15,28H,3,6,10H2,1-2H3,(H,22,25)(H,23,26,29)/t12-,15-/m1/s1
InChIKeyCDCZKSISTWNLNH-IUODEOHRSA-N
XLogP1.45
TPSA147.51 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

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
(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-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 154584195
(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
(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
2-(3,5-dimethoxyphenyl)-2-methoxy-N-[5-[[1-(6-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 129199691
N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 118542697
(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
(2R)-2-methoxy-2-(3-methoxyphenyl)-N-[5-[[(3R)-1-(1,2,4-triazin-6-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 130203440
(2R)-2-(4-fluorophenyl)-2-methoxy-N-[5-[[(3R)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
CID 129161600
carbanide;2-methoxy-N-[5-[[(3R)-1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide;uranium(2+)
CID 163729378
(2R)-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-6-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 118554557

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-hydroxy-5-methoxyphenyl)-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of (2R)-2-(3-hydroxy-5-methoxyphenyl)-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (CID 163479284) is (2R)-2-(3-hydroxy-5-methoxyphenyl)-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for (2R)-2-(3-hydroxy-5-methoxyphenyl)-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for (2R)-2-(3-hydroxy-5-methoxyphenyl)-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is COc1cc(O)cc([C@@H](OC)C(=O)Nc2nnc(N[C@@H]3CCN(c4nccnn4)C3)s2)c1.
What is the InChIKey of (2R)-2-(3-hydroxy-5-methoxyphenyl)-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is CDCZKSISTWNLNH-IUODEOHRSA-N. The full InChI is InChI=1S/C19H22N8O4S/c1-30-14-8-11(7-13(28)9-14)15(31-2)16(29)23-19-26-25-18(32-19)22-12-3-6-27(10-12)17-20-4-5-21-24-17/h4-5,7-9,12,15,28H,3,6,10H2,1-2H3,(H,22,25)(H,23,26,29)/t12-,15-/m1/s1.
What are the key properties of (2R)-2-(3-hydroxy-5-methoxyphenyl)-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?
(2R)-2-(3-hydroxy-5-methoxyphenyl)-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 458.50 g/mol, XLogP of 1.45, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-hydroxy-5-methoxyphenyl)-2-methoxy-N-[5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 163479284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).