[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(4-propylthiadiazol-5-yl)methanone

C15H22N6O3S2 — CID 86266959

IUPAC[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(4-propylthiadiazol-5-yl)methanone
SMILESCCCc1nnsc1C(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C15H22N6O3S2/c1-3-5-13-14(25-18-17-13)15(22)20-6-4-7-21(9-8-20)26(23,24)12-10-16-19(2)11-12/h10-11H,3-9H2,1-2H3
InChIKeyGKBOBSDSQCRLOI-UHFFFAOYSA-N
MW398.51 g/mol
LogP0.76
Rot. Bonds5

About [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(4-propylthiadiazol-5-yl)methanone

[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(4-propylthiadiazol-5-yl)methanone (PubChem CID 86266959) has the molecular formula C15H22N6O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(4-propylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(4-propylthiadiazol-5-yl)methanone
PubChem CID86266959
Molecular FormulaC15H22N6O3S2
Molecular Weight398.51 g/mol
Exact Mass398.12
IUPAC Name[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(4-propylthiadiazol-5-yl)methanone
SMILESCCCc1nnsc1C(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1
InChIInChI=1S/C15H22N6O3S2/c1-3-5-13-14(25-18-17-13)15(22)20-6-4-7-21(9-8-20)26(23,24)12-10-16-19(2)11-12/h10-11H,3-9H2,1-2H3
InChIKeyGKBOBSDSQCRLOI-UHFFFAOYSA-N
XLogP0.76
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(4-propylthiadiazol-5-yl)methanone?
The IUPAC name of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(4-propylthiadiazol-5-yl)methanone (CID 86266959) is [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(4-propylthiadiazol-5-yl)methanone.
What is the SMILES notation for [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(4-propylthiadiazol-5-yl)methanone?
The canonical SMILES for [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(4-propylthiadiazol-5-yl)methanone is CCCc1nnsc1C(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1.
What is the InChIKey of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(4-propylthiadiazol-5-yl)methanone?
The InChIKey is GKBOBSDSQCRLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O3S2/c1-3-5-13-14(25-18-17-13)15(22)20-6-4-7-21(9-8-20)26(23,24)12-10-16-19(2)11-12/h10-11H,3-9H2,1-2H3.
What are the key properties of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(4-propylthiadiazol-5-yl)methanone?
[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(4-propylthiadiazol-5-yl)methanone has a molecular weight of 398.51 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-(4-propylthiadiazol-5-yl)methanone is sourced from PubChem (CID 86266959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).