2-[(3S,6R)-2-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3-methyl-1,1-dioxothiazinan-6-yl]benzonitrile

C25H29FN4O3S — CID 155559009

IUPAC2-[(3S,6R)-2-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3-methyl-1,1-dioxothiazinan-6-yl]benzonitrile
SMILESCC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4C#N)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C25H29FN4O3S/c1-18-7-10-25(23-6-4-3-5-20(23)16-27)34(32,33)30(18)17-21-8-9-22(15-24(21)26)29-13-11-28(12-14-29)19(2)31/h3-6,8-9,15,18,25H,7,10-14,17H2,1-2H3/t18-,25+/m0/s1
InChIKeyBZJOXTQPRHHULS-AVRWGWEMSA-N
MW484.60 g/mol
LogP3.42
Rot. Bonds4

About 2-[(3S,6R)-2-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3-methyl-1,1-dioxothiazinan-6-yl]benzonitrile

2-[(3S,6R)-2-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3-methyl-1,1-dioxothiazinan-6-yl]benzonitrile (PubChem CID 155559009) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[(3S,6R)-2-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3-methyl-1,1-dioxothiazinan-6-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3S,6R)-2-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3-methyl-1,1-dioxothiazinan-6-yl]benzonitrile
PubChem CID155559009
Molecular FormulaC25H29FN4O3S
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC Name2-[(3S,6R)-2-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3-methyl-1,1-dioxothiazinan-6-yl]benzonitrile
SMILESCC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4C#N)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C25H29FN4O3S/c1-18-7-10-25(23-6-4-3-5-20(23)16-27)34(32,33)30(18)17-21-8-9-22(15-24(21)26)29-13-11-28(12-14-29)19(2)31/h3-6,8-9,15,18,25H,7,10-14,17H2,1-2H3/t18-,25+/m0/s1
InChIKeyBZJOXTQPRHHULS-AVRWGWEMSA-N
XLogP3.42
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-fluoro-4-[[6-(2-methoxyphenyl)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
CID 123494023
1-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-pyridin-2-ylthiazinan-2-yl)methyl]phenyl]piperazin-1-yl]ethanone
CID 122636522
1-[4-[4-[[(3S)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone;pyrimidine
CID 144883341
1-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]-2-methylsulfonylethanone
CID 157170558
(2R)-4-acetyl-1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazine-2-carboxamide
CID 72948174
1-[4-[3-fluoro-4-[[3-methyl-6-[4-(4-methylphenyl)butyl]-1,1-dioxothiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
CID 123640538
7-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,5,6,8-tetrahydro-2H-imidazo[1,5-a]pyrazine-3-carbonitrile
CID 72948723
2-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-fluorophenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 118223155
2-[[2-fluoro-4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
CID 118223095
methyl 1-acetyl-4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperidine-4-carboxylate
CID 129114888
1-[4-[3-fluoro-4-[[(3S,7S)-7-methyl-4,4-dioxo-3-phenyl-1,4,5-oxathiazepan-5-yl]methyl]phenyl]piperazin-1-yl]ethanone
CID 141493567
1-[4-[4-[[(3S)-4,4-dioxo-3-phenyl-1,4,5-oxathiazepan-5-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone
CID 155554971

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6R)-2-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3-methyl-1,1-dioxothiazinan-6-yl]benzonitrile?
The IUPAC name of 2-[(3S,6R)-2-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3-methyl-1,1-dioxothiazinan-6-yl]benzonitrile (CID 155559009) is 2-[(3S,6R)-2-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3-methyl-1,1-dioxothiazinan-6-yl]benzonitrile.
What is the SMILES notation for 2-[(3S,6R)-2-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3-methyl-1,1-dioxothiazinan-6-yl]benzonitrile?
The canonical SMILES for 2-[(3S,6R)-2-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3-methyl-1,1-dioxothiazinan-6-yl]benzonitrile is CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccc4C#N)S3(=O)=O)c(F)c2)CC1.
What is the InChIKey of 2-[(3S,6R)-2-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3-methyl-1,1-dioxothiazinan-6-yl]benzonitrile?
The InChIKey is BZJOXTQPRHHULS-AVRWGWEMSA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-18-7-10-25(23-6-4-3-5-20(23)16-27)34(32,33)30(18)17-21-8-9-22(15-24(21)26)29-13-11-28(12-14-29)19(2)31/h3-6,8-9,15,18,25H,7,10-14,17H2,1-2H3/t18-,25+/m0/s1.
What are the key properties of 2-[(3S,6R)-2-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3-methyl-1,1-dioxothiazinan-6-yl]benzonitrile?
2-[(3S,6R)-2-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3-methyl-1,1-dioxothiazinan-6-yl]benzonitrile has a molecular weight of 484.60 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6R)-2-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-3-methyl-1,1-dioxothiazinan-6-yl]benzonitrile is sourced from PubChem (CID 155559009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).