2-cyclopropyl-7-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine

C18H19N5O2S2 — CID 171912902

IUPAC2-cyclopropyl-7-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESO=S(=O)(c1ccc(-c2cccnc2)s1)N1CCc2nc(C3CC3)nn2CC1
InChIInChI=1S/C18H19N5O2S2/c24-27(25,17-6-5-15(26-17)14-2-1-8-19-12-14)22-9-7-16-20-18(13-3-4-13)21-23(16)11-10-22/h1-2,5-6,8,12-13H,3-4,7,9-11H2
InChIKeyXABOUCNOWFQMFQ-UHFFFAOYSA-N
MW401.52 g/mol
LogP2.53
Rot. Bonds4

About 2-cyclopropyl-7-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine

2-cyclopropyl-7-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine (PubChem CID 171912902) has the molecular formula C18H19N5O2S2 and a molecular weight of 401.52 g/mol. Its IUPAC name is 2-cyclopropyl-7-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine.

Molecular Properties

Compound Name2-cyclopropyl-7-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
PubChem CID171912902
Molecular FormulaC18H19N5O2S2
Molecular Weight401.52 g/mol
Exact Mass401.10
IUPAC Name2-cyclopropyl-7-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESO=S(=O)(c1ccc(-c2cccnc2)s1)N1CCc2nc(C3CC3)nn2CC1
InChIInChI=1S/C18H19N5O2S2/c24-27(25,17-6-5-15(26-17)14-2-1-8-19-12-14)22-9-7-16-20-18(13-3-4-13)21-23(16)11-10-22/h1-2,5-6,8,12-13H,3-4,7,9-11H2
InChIKeyXABOUCNOWFQMFQ-UHFFFAOYSA-N
XLogP2.53
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(8R)-2-cyclopropyl-8-methyl-7-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
CID 171912773
7-benzylsulfonyl-2-(oxan-4-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
CID 162627555
1-[5-(3-aminophenyl)thiophen-2-yl]sulfonyl-4-pyridin-3-ylpiperidin-4-ol
CID 171913007
N-methyl-N-[(4R)-4-methyl-1-(5-pyridin-3-ylthiophen-2-yl)sulfonylpiperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 59659122
3-methyl-9-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 171913941
4-(2-cyclopropyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine-7-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 162633215
5-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 78832778
4-bromo-2-cyclopropyl-6-pyridin-3-ylpyrimidine
CID 112554804
N-(2-cyclopropylpyrimidin-4-yl)-5-phenylthiophene-2-sulfonamide
CID 11639028
3-[5-[5-[5-(5-pyridin-3-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]pyridine
CID 102393188
4-cyclopropyl-3-(5-pyridin-3-ylthiophen-2-yl)pyridine
CID 70038300
8-(benzenesulfonyl)-14-pyridin-3-yl-1,8,12,13-tetrazabicyclo[9.3.0]tetradeca-11,13-diene-4-carboxylic acid
CID 110201341

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-7-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The IUPAC name of 2-cyclopropyl-7-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine (CID 171912902) is 2-cyclopropyl-7-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine.
What is the SMILES notation for 2-cyclopropyl-7-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The canonical SMILES for 2-cyclopropyl-7-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is O=S(=O)(c1ccc(-c2cccnc2)s1)N1CCc2nc(C3CC3)nn2CC1.
What is the InChIKey of 2-cyclopropyl-7-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The InChIKey is XABOUCNOWFQMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S2/c24-27(25,17-6-5-15(26-17)14-2-1-8-19-12-14)22-9-7-16-20-18(13-3-4-13)21-23(16)11-10-22/h1-2,5-6,8,12-13H,3-4,7,9-11H2.
What are the key properties of 2-cyclopropyl-7-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
2-cyclopropyl-7-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine has a molecular weight of 401.52 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-7-(5-pyridin-3-ylthiophen-2-yl)sulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is sourced from PubChem (CID 171912902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).