3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-2-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]propanenitrile

C23H29N5O4S — CID 69015873

IUPAC3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-2-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]propanenitrile
SMILESCC(C)N1CCN(C(=O)c2ccc3c(ccn3C(C#N)C(=O)N3CCS(=O)(=O)CC3)c2)CC1
InChIInChI=1S/C23H29N5O4S/c1-17(2)25-7-9-26(10-8-25)22(29)19-3-4-20-18(15-19)5-6-28(20)21(16-24)23(30)27-11-13-33(31,32)14-12-27/h3-6,15,17,21H,7-14H2,1-2H3
InChIKeyCVCWDLDJOWCARM-UHFFFAOYSA-N
MW471.58 g/mol
LogP1.13
Rot. Bonds4

About 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-2-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]propanenitrile

3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-2-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]propanenitrile (PubChem CID 69015873) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-2-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-2-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]propanenitrile
PubChem CID69015873
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Name3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-2-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]propanenitrile
SMILESCC(C)N1CCN(C(=O)c2ccc3c(ccn3C(C#N)C(=O)N3CCS(=O)(=O)CC3)c2)CC1
InChIInChI=1S/C23H29N5O4S/c1-17(2)25-7-9-26(10-8-25)22(29)19-3-4-20-18(15-19)5-6-28(20)21(16-24)23(30)27-11-13-33(31,32)14-12-27/h3-6,15,17,21H,7-14H2,1-2H3
InChIKeyCVCWDLDJOWCARM-UHFFFAOYSA-N
XLogP1.13
TPSA106.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(cyclopropylmethyl)-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 68681776
(4-methylsulfonylpiperazin-1-yl)-(1-propan-2-ylindol-5-yl)methanone
CID 71702232
2-[3-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]pyrrolidin-1-yl]acetonitrile
CID 87519312
[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 24756984
[1-(4-imino-5-phenylpentan-2-yl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 174568018
4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 21025530
(4-propan-2-ylpiperazin-1-yl)-[1-(1-propylpiperidin-4-yl)indol-5-yl]methanone
CID 68621990
4-[1-propan-2-yl-5-(4-propan-2-ylpiperazine-1-carbonyl)indole-2-carbonyl]piperazine-1-carboxylic acid
CID 141212145
(2R)-2-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-1-yl]propanenitrile
CID 67073488
(1,1-dioxo-1,4-thiazinan-4-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103955999
(4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 80980338
(4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039261

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-2-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]propanenitrile?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-2-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]propanenitrile (CID 69015873) is 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-2-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]propanenitrile.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-2-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]propanenitrile?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-2-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]propanenitrile is CC(C)N1CCN(C(=O)c2ccc3c(ccn3C(C#N)C(=O)N3CCS(=O)(=O)CC3)c2)CC1.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-2-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]propanenitrile?
The InChIKey is CVCWDLDJOWCARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-17(2)25-7-9-26(10-8-25)22(29)19-3-4-20-18(15-19)5-6-28(20)21(16-24)23(30)27-11-13-33(31,32)14-12-27/h3-6,15,17,21H,7-14H2,1-2H3.
What are the key properties of 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-2-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]propanenitrile?
3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-2-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]propanenitrile has a molecular weight of 471.58 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxo-2-[5-(4-propan-2-ylpiperazine-1-carbonyl)indol-1-yl]propanenitrile is sourced from PubChem (CID 69015873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).