3-methyl-4-[(4R,6R)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile;3-methyl-4-[(4S,6S)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile

C34H40N8S2 — CID 159929471

IUPAC3-methyl-4-[(4R,6R)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile;3-methyl-4-[(4S,6S)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile
SMILESCc1cc(C#N)ccc1[C@@H]1S[C@@H](C)CNc2c1c(C)nn2C.Cc1cc(C#N)ccc1[C@H]1S[C@H](C)CNc2c1c(C)nn2C
InChIInChI=1S/2C17H20N4S/c2*1-10-7-13(8-18)5-6-14(10)16-15-12(3)20-21(4)17(15)19-9-11(2)22-16/h2*5-7,11,16,19H,9H2,1-4H3/t2*11-,16-/m10/s1
InChIKeyNZLLPJVAQOEXRT-XCBUXNOESA-N
MW624.88 g/mol
LogP7.09
Rot. Bonds2

About 3-methyl-4-[(4R,6R)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile;3-methyl-4-[(4S,6S)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile

3-methyl-4-[(4R,6R)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile;3-methyl-4-[(4S,6S)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile (PubChem CID 159929471) has the molecular formula C34H40N8S2 and a molecular weight of 624.88 g/mol. Its IUPAC name is 3-methyl-4-[(4R,6R)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile;3-methyl-4-[(4S,6S)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(4R,6R)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile;3-methyl-4-[(4S,6S)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile
PubChem CID159929471
Molecular FormulaC34H40N8S2
Molecular Weight624.88 g/mol
Exact Mass624.28
IUPAC Name3-methyl-4-[(4R,6R)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile;3-methyl-4-[(4S,6S)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile
SMILESCc1cc(C#N)ccc1[C@@H]1S[C@@H](C)CNc2c1c(C)nn2C.Cc1cc(C#N)ccc1[C@H]1S[C@H](C)CNc2c1c(C)nn2C
InChIInChI=1S/2C17H20N4S/c2*1-10-7-13(8-18)5-6-14(10)16-15-12(3)20-21(4)17(15)19-9-11(2)22-16/h2*5-7,11,16,19H,9H2,1-4H3/t2*11-,16-/m10/s1
InChIKeyNZLLPJVAQOEXRT-XCBUXNOESA-N
XLogP7.09
TPSA107.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.88
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-methyl-4-[(4R,6R)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile;3-methyl-4-[(4S,6S)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4R,6R)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile;3-methyl-4-[(4S,6S)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile?
The IUPAC name of 3-methyl-4-[(4R,6R)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile;3-methyl-4-[(4S,6S)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile (CID 159929471) is 3-methyl-4-[(4R,6R)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile;3-methyl-4-[(4S,6S)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(4R,6R)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile;3-methyl-4-[(4S,6S)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(4R,6R)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile;3-methyl-4-[(4S,6S)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile is Cc1cc(C#N)ccc1[C@@H]1S[C@@H](C)CNc2c1c(C)nn2C.Cc1cc(C#N)ccc1[C@H]1S[C@H](C)CNc2c1c(C)nn2C.
What is the InChIKey of 3-methyl-4-[(4R,6R)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile;3-methyl-4-[(4S,6S)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile?
The InChIKey is NZLLPJVAQOEXRT-XCBUXNOESA-N. The full InChI is InChI=1S/2C17H20N4S/c2*1-10-7-13(8-18)5-6-14(10)16-15-12(3)20-21(4)17(15)19-9-11(2)22-16/h2*5-7,11,16,19H,9H2,1-4H3/t2*11-,16-/m10/s1.
What are the key properties of 3-methyl-4-[(4R,6R)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile;3-methyl-4-[(4S,6S)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile?
3-methyl-4-[(4R,6R)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile;3-methyl-4-[(4S,6S)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile has a molecular weight of 624.88 g/mol, XLogP of 7.09, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4R,6R)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile;3-methyl-4-[(4S,6S)-1,3,6-trimethyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzonitrile is sourced from PubChem (CID 159929471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).