[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

C28H31F3N4O4S — CID 24756984

IUPAC[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc3c(c2)cc(C(=O)N2CCS(=O)(=O)CC2)n3-c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H31F3N4O4S/c1-19(2)32-8-10-33(11-9-32)26(36)20-6-7-24-21(16-20)17-25(27(37)34-12-14-40(38,39)15-13-34)35(24)23-5-3-4-22(18-23)28(29,30)31/h3-7,16-19H,8-15H2,1-2H3
InChIKeyGUJVNHCMGHGIHF-UHFFFAOYSA-N
MW576.64 g/mol
LogP3.69
Rot. Bonds4

About [2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone

[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 24756984) has the molecular formula C28H31F3N4O4S and a molecular weight of 576.64 g/mol. Its IUPAC name is [2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID24756984
Molecular FormulaC28H31F3N4O4S
Molecular Weight576.64 g/mol
Exact Mass576.20
IUPAC Name[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc3c(c2)cc(C(=O)N2CCS(=O)(=O)CC2)n3-c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H31F3N4O4S/c1-19(2)32-8-10-33(11-9-32)26(36)20-6-7-24-21(16-20)17-25(27(37)34-12-14-40(38,39)15-13-34)35(24)23-5-3-4-22(18-23)28(29,30)31/h3-7,16-19H,8-15H2,1-2H3
InChIKeyGUJVNHCMGHGIHF-UHFFFAOYSA-N
XLogP3.69
TPSA82.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.64
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4,4-difluoropiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 68682745
4-[1-(2-chloro-4-pyridinyl)-5-(4-propan-2-ylpiperazine-1-carbonyl)indole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 87488757
4-[1-propan-2-yl-5-(4-propan-2-ylpiperazine-1-carbonyl)indole-2-carbonyl]piperazine-1-carboxylic acid
CID 141212145
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
[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 86993489
(4,4-difluoropiperidin-1-yl)-[1-(3-methoxyphenyl)-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]methanone
CID 16739480
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24945761
[4-(1-aminoethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63595842
[4-bromo-3-(trifluoromethyl)phenyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 81449740
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55587048

Frequently Asked Questions

What is the IUPAC name of [2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [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) is [2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2ccc3c(c2)cc(C(=O)N2CCS(=O)(=O)CC2)n3-c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is GUJVNHCMGHGIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O4S/c1-19(2)32-8-10-33(11-9-32)26(36)20-6-7-24-21(16-20)17-25(27(37)34-12-14-40(38,39)15-13-34)35(24)23-5-3-4-22(18-23)28(29,30)31/h3-7,16-19H,8-15H2,1-2H3.
What are the key properties of [2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 576.64 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-[3-(trifluoromethyl)phenyl]indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 24756984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).