4-[(2R)-butan-2-yl]oxy-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide

C26H27N5O3S — CID 27235798

IUPAC4-[(2R)-butan-2-yl]oxy-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
SMILESCC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(OC)cc4)nc3cc2C)cc1
InChIInChI=1S/C26H27N5O3S/c1-5-17(3)34-21-10-6-18(7-11-21)25(32)28-26(35)27-22-15-24-23(14-16(22)2)29-31(30-24)19-8-12-20(33-4)13-9-19/h6-15,17H,5H2,1-4H3,(H2,27,28,32,35)/t17-/m1/s1
InChIKeyQBNFWSUGGCDBFS-QGZVFWFLSA-N
MW489.60 g/mol
LogP5.04
Rot. Bonds7

About 4-[(2R)-butan-2-yl]oxy-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide

4-[(2R)-butan-2-yl]oxy-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide (PubChem CID 27235798) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-[(2R)-butan-2-yl]oxy-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-[(2R)-butan-2-yl]oxy-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
PubChem CID27235798
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name4-[(2R)-butan-2-yl]oxy-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
SMILESCC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(OC)cc4)nc3cc2C)cc1
InChIInChI=1S/C26H27N5O3S/c1-5-17(3)34-21-10-6-18(7-11-21)25(32)28-26(35)27-22-15-24-23(14-16(22)2)29-31(30-24)19-8-12-20(33-4)13-9-19/h6-15,17H,5H2,1-4H3,(H2,27,28,32,35)/t17-/m1/s1
InChIKeyQBNFWSUGGCDBFS-QGZVFWFLSA-N
XLogP5.04
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R)-butan-2-yl]oxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 29094105
4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17104704
4-[(2R)-butan-2-yl]oxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 29094050
4-[(2R)-butan-2-yl]oxy-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzamide
CID 29093987
N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17115229
4-butoxy-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17115316
N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 22779110
4-ethyl-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17018365
4-butan-2-yloxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 17141485
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzamide
CID 2889295
3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 1345438
4-butan-2-yloxy-N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3645366

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-butan-2-yl]oxy-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 4-[(2R)-butan-2-yl]oxy-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide (CID 27235798) is 4-[(2R)-butan-2-yl]oxy-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 4-[(2R)-butan-2-yl]oxy-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 4-[(2R)-butan-2-yl]oxy-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide is CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(OC)cc4)nc3cc2C)cc1.
What is the InChIKey of 4-[(2R)-butan-2-yl]oxy-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
The InChIKey is QBNFWSUGGCDBFS-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-5-17(3)34-21-10-6-18(7-11-21)25(32)28-26(35)27-22-15-24-23(14-16(22)2)29-31(30-24)19-8-12-20(33-4)13-9-19/h6-15,17H,5H2,1-4H3,(H2,27,28,32,35)/t17-/m1/s1.
What are the key properties of 4-[(2R)-butan-2-yl]oxy-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
4-[(2R)-butan-2-yl]oxy-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide has a molecular weight of 489.60 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-butan-2-yl]oxy-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 27235798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).