3-[5-(4-cyclobutylpiperazine-1-carbonyl)-2-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indol-1-yl]benzonitrile

C29H33N5O4S — CID 174565325

IUPAC3-[5-(4-cyclobutylpiperazine-1-carbonyl)-2-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2c(C(=O)N3CCS(O)(O)CC3)cc3cc(C(=O)N4CCN(C5CCC5)CC4)ccc32)c1
InChIInChI=1S/C29H33N5O4S/c30-20-21-3-1-6-25(17-21)34-26-8-7-22(28(35)32-11-9-31(10-12-32)24-4-2-5-24)18-23(26)19-27(34)29(36)33-13-15-39(37,38)16-14-33/h1,3,6-8,17-19,24,37-38H,2,4-5,9-16H2
InChIKeyKCFZMFWOKUEPFL-UHFFFAOYSA-N
MW547.68 g/mol
LogP4.02
Rot. Bonds4

About 3-[5-(4-cyclobutylpiperazine-1-carbonyl)-2-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indol-1-yl]benzonitrile

3-[5-(4-cyclobutylpiperazine-1-carbonyl)-2-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indol-1-yl]benzonitrile (PubChem CID 174565325) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is 3-[5-(4-cyclobutylpiperazine-1-carbonyl)-2-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(4-cyclobutylpiperazine-1-carbonyl)-2-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indol-1-yl]benzonitrile
PubChem CID174565325
Molecular FormulaC29H33N5O4S
Molecular Weight547.68 g/mol
Exact Mass547.23
IUPAC Name3-[5-(4-cyclobutylpiperazine-1-carbonyl)-2-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2c(C(=O)N3CCS(O)(O)CC3)cc3cc(C(=O)N4CCN(C5CCC5)CC4)ccc32)c1
InChIInChI=1S/C29H33N5O4S/c30-20-21-3-1-6-25(17-21)34-26-8-7-22(28(35)32-11-9-31(10-12-32)24-4-2-5-24)18-23(26)19-27(34)29(36)33-13-15-39(37,38)16-14-33/h1,3,6-8,17-19,24,37-38H,2,4-5,9-16H2
InChIKeyKCFZMFWOKUEPFL-UHFFFAOYSA-N
XLogP4.02
TPSA113.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-cyclobutylpiperazine-1-carbonyl)-2-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indol-1-yl]benzonitrile?
The IUPAC name of 3-[5-(4-cyclobutylpiperazine-1-carbonyl)-2-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indol-1-yl]benzonitrile (CID 174565325) is 3-[5-(4-cyclobutylpiperazine-1-carbonyl)-2-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indol-1-yl]benzonitrile.
What is the SMILES notation for 3-[5-(4-cyclobutylpiperazine-1-carbonyl)-2-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indol-1-yl]benzonitrile?
The canonical SMILES for 3-[5-(4-cyclobutylpiperazine-1-carbonyl)-2-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indol-1-yl]benzonitrile is N#Cc1cccc(-n2c(C(=O)N3CCS(O)(O)CC3)cc3cc(C(=O)N4CCN(C5CCC5)CC4)ccc32)c1.
What is the InChIKey of 3-[5-(4-cyclobutylpiperazine-1-carbonyl)-2-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indol-1-yl]benzonitrile?
The InChIKey is KCFZMFWOKUEPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4S/c30-20-21-3-1-6-25(17-21)34-26-8-7-22(28(35)32-11-9-31(10-12-32)24-4-2-5-24)18-23(26)19-27(34)29(36)33-13-15-39(37,38)16-14-33/h1,3,6-8,17-19,24,37-38H,2,4-5,9-16H2.
What are the key properties of 3-[5-(4-cyclobutylpiperazine-1-carbonyl)-2-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indol-1-yl]benzonitrile?
3-[5-(4-cyclobutylpiperazine-1-carbonyl)-2-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indol-1-yl]benzonitrile has a molecular weight of 547.68 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-cyclobutylpiperazine-1-carbonyl)-2-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indol-1-yl]benzonitrile is sourced from PubChem (CID 174565325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).