1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone

C20H23N5OS2 — CID 51938558

IUPAC1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2ccsc2)n1)N1CCC[C@@H]1c1nnc2n1CCCCC2
InChIInChI=1S/C20H23N5OS2/c26-18(11-15-13-28-20(21-15)14-7-10-27-12-14)24-9-4-5-16(24)19-23-22-17-6-2-1-3-8-25(17)19/h7,10,12-13,16H,1-6,8-9,11H2/t16-/m1/s1
InChIKeyBCFHSIDYOCFKCI-MRXNPFEDSA-N
MW413.57 g/mol
LogP4.10
Rot. Bonds4

About 1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone

1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 51938558) has the molecular formula C20H23N5OS2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
PubChem CID51938558
Molecular FormulaC20H23N5OS2
Molecular Weight413.57 g/mol
Exact Mass413.13
IUPAC Name1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(-c2ccsc2)n1)N1CCC[C@@H]1c1nnc2n1CCCCC2
InChIInChI=1S/C20H23N5OS2/c26-18(11-15-13-28-20(21-15)14-7-10-27-12-14)24-9-4-5-16(24)19-23-22-17-6-2-1-3-8-25(17)19/h7,10,12-13,16H,1-6,8-9,11H2/t16-/m1/s1
InChIKeyBCFHSIDYOCFKCI-MRXNPFEDSA-N
XLogP4.10
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone with MolForge

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Related Compounds

[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone
CID 51933589
(3-ethylthiophen-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 56818508
2-(2-methylphenyl)-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51981759
2-(6-methyl-3-pyridinyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 56817506
2-(3,4-dimethoxyphenyl)-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51938488
2-cyclopent-2-en-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51308003
4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 42897346
3-pyridin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 56821908
N-methyl-N-[2-oxo-2-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethyl]acetamide
CID 94098662
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 119874117
1-[(2R,3S)-2-methyl-3-phenylpyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 95974733
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 55495719

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone (CID 51938558) is 1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone is O=C(Cc1csc(-c2ccsc2)n1)N1CCC[C@@H]1c1nnc2n1CCCCC2.
What is the InChIKey of 1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
The InChIKey is BCFHSIDYOCFKCI-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23N5OS2/c26-18(11-15-13-28-20(21-15)14-7-10-27-12-14)24-9-4-5-16(24)19-23-22-17-6-2-1-3-8-25(17)19/h7,10,12-13,16H,1-6,8-9,11H2/t16-/m1/s1.
What are the key properties of 1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone?
1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 413.57 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 51938558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).