[3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C29H32N8O5S — CID 173478984

IUPAC[3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)(C)[C@@H](/N=c1\[nH][s+]([O-])nc1Nc1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1O)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H32N8O5S/c1-29(2,3)24(18-8-9-21-22(16-18)42-17-41-21)33-26-25(34-43(40)35-26)32-20-7-4-6-19(23(20)38)27(39)36-12-14-37(15-13-36)28-30-10-5-11-31-28/h4-11,16,24,38H,12-15,17H2,1-3H3,(H,32,34)(H,33,35)/t24-,43?/m0/s1
InChIKeyXTVRCFVAQBMQGJ-VAVPEHNASA-N
MW604.69 g/mol
LogP3.76
Rot. Bonds6

About [3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 173478984) has the molecular formula C29H32N8O5S and a molecular weight of 604.69 g/mol. Its IUPAC name is [3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID173478984
Molecular FormulaC29H32N8O5S
Molecular Weight604.69 g/mol
Exact Mass604.22
IUPAC Name[3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCC(C)(C)[C@@H](/N=c1\[nH][s+]([O-])nc1Nc1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1O)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H32N8O5S/c1-29(2,3)24(18-8-9-21-22(16-18)42-17-41-21)33-26-25(34-43(40)35-26)32-20-7-4-6-19(23(20)38)27(39)36-12-14-37(15-13-36)28-30-10-5-11-31-28/h4-11,16,24,38H,12-15,17H2,1-3H3,(H,32,34)(H,33,35)/t24-,43?/m0/s1
InChIKeyXTVRCFVAQBMQGJ-VAVPEHNASA-N
XLogP3.76
TPSA164.15 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 173478984) is [3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CC(C)(C)[C@@H](/N=c1\[nH][s+]([O-])nc1Nc1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1O)c1ccc2c(c1)OCO2.
What is the InChIKey of [3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is XTVRCFVAQBMQGJ-VAVPEHNASA-N. The full InChI is InChI=1S/C29H32N8O5S/c1-29(2,3)24(18-8-9-21-22(16-18)42-17-41-21)33-26-25(34-43(40)35-26)32-20-7-4-6-19(23(20)38)27(39)36-12-14-37(15-13-36)28-30-10-5-11-31-28/h4-11,16,24,38H,12-15,17H2,1-3H3,(H,32,34)(H,33,35)/t24-,43?/m0/s1.
What are the key properties of [3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 604.69 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxyphenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 173478984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).