6-N-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine

C24H27N5O4S — CID 176965946

IUPAC6-N-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine
SMILESCCn1nc(Nc2cc3onc(NSc4c(OC)cccc4OC)c3cc2OC)cc1C1CC1
InChIInChI=1S/C24H27N5O4S/c1-5-29-17(14-9-10-14)13-22(26-29)25-16-12-20-15(11-21(16)32-4)24(27-33-20)28-34-23-18(30-2)7-6-8-19(23)31-3/h6-8,11-14H,5,9-10H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyIIIUNELMRIUVED-UHFFFAOYSA-N
MW481.58 g/mol
LogP5.81
Rot. Bonds10

About 6-N-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine

6-N-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine (PubChem CID 176965946) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is 6-N-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine.

Molecular Properties

Compound Name6-N-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine
PubChem CID176965946
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Name6-N-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine
SMILESCCn1nc(Nc2cc3onc(NSc4c(OC)cccc4OC)c3cc2OC)cc1C1CC1
InChIInChI=1S/C24H27N5O4S/c1-5-29-17(14-9-10-14)13-22(26-29)25-16-12-20-15(11-21(16)32-4)24(27-33-20)28-34-23-18(30-2)7-6-8-19(23)31-3/h6-8,11-14H,5,9-10H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyIIIUNELMRIUVED-UHFFFAOYSA-N
XLogP5.81
TPSA95.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine?
The IUPAC name of 6-N-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine (CID 176965946) is 6-N-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine.
What is the SMILES notation for 6-N-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine?
The canonical SMILES for 6-N-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine is CCn1nc(Nc2cc3onc(NSc4c(OC)cccc4OC)c3cc2OC)cc1C1CC1.
What is the InChIKey of 6-N-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine?
The InChIKey is IIIUNELMRIUVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-5-29-17(14-9-10-14)13-22(26-29)25-16-12-20-15(11-21(16)32-4)24(27-33-20)28-34-23-18(30-2)7-6-8-19(23)31-3/h6-8,11-14H,5,9-10H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 6-N-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine?
6-N-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine has a molecular weight of 481.58 g/mol, XLogP of 5.81, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine is sourced from PubChem (CID 176965946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).