2-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene

C15H16N6O2S3 — CID 133382506

IUPAC2-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene
SMILESO=S(=O)(c1cccc2c1N=S=N2)N1CCN(c2nnc(C3CC3)s2)CC1
InChIInChI=1S/C15H16N6O2S3/c22-26(23,12-3-1-2-11-13(12)19-25-18-11)21-8-6-20(7-9-21)15-17-16-14(24-15)10-4-5-10/h1-3,10H,4-9H2
InChIKeyHOAUVDZVJSWJKU-UHFFFAOYSA-N
MW408.53 g/mol
LogP2.65
Rot. Bonds4

About 2-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene

2-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene (PubChem CID 133382506) has the molecular formula C15H16N6O2S3 and a molecular weight of 408.53 g/mol. Its IUPAC name is 2-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene.

Molecular Properties

Compound Name2-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene
PubChem CID133382506
Molecular FormulaC15H16N6O2S3
Molecular Weight408.53 g/mol
Exact Mass408.05
IUPAC Name2-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene
SMILESO=S(=O)(c1cccc2c1N=S=N2)N1CCN(c2nnc(C3CC3)s2)CC1
InChIInChI=1S/C15H16N6O2S3/c22-26(23,12-3-1-2-11-13(12)19-25-18-11)21-8-6-20(7-9-21)15-17-16-14(24-15)10-4-5-10/h1-3,10H,4-9H2
InChIKeyHOAUVDZVJSWJKU-UHFFFAOYSA-N
XLogP2.65
TPSA91.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene with MolForge

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Related Compounds

2-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-5-cyclopropyl-1,3,4-thiadiazole
CID 133382414
2-cyclopropyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazole
CID 133381641
2-cyclopropyl-5-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-1,3,4-thiadiazole
CID 133382033
2-(4-benzylsulfonylpiperazin-1-yl)-5-cyclopropyl-1,3,4-thiadiazole
CID 71850455
2-[4-(5-bromothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-5-cyclopropyl-1,3,4-thiadiazole
CID 133383652
2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene
CID 119929661
1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-2-methylpropan-2-amine;hydrochloride
CID 120847455
2-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]propanoic acid
CID 119134377
2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene
CID 133372795
2-(cyclopropylmethylamino)-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]ethanone
CID 119686779
2-[4-(2-chlorophenyl)piperazin-1-yl]-5-cyclopropyl-1,3,4-thiadiazole
CID 133381827
[1-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)-4-methylpiperidin-3-yl]methanamine
CID 114960814

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene?
The IUPAC name of 2-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene (CID 133382506) is 2-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene.
What is the SMILES notation for 2-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene?
The canonical SMILES for 2-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene is O=S(=O)(c1cccc2c1N=S=N2)N1CCN(c2nnc(C3CC3)s2)CC1.
What is the InChIKey of 2-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene?
The InChIKey is HOAUVDZVJSWJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2S3/c22-26(23,12-3-1-2-11-13(12)19-25-18-11)21-8-6-20(7-9-21)15-17-16-14(24-15)10-4-5-10/h1-3,10H,4-9H2.
What are the key properties of 2-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene?
2-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene has a molecular weight of 408.53 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene is sourced from PubChem (CID 133382506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).