4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methoxyphenyl)benzamide

C24H27N5O3S — CID 16585976

IUPAC4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CSc3nnc(N4CCOCC4)n3C3CC3)cc2)cc1
InChIInChI=1S/C24H27N5O3S/c1-31-21-10-6-19(7-11-21)25-22(30)18-4-2-17(3-5-18)16-33-24-27-26-23(29(24)20-8-9-20)28-12-14-32-15-13-28/h2-7,10-11,20H,8-9,12-16H2,1H3,(H,25,30)
InChIKeyQIHKJNYIUJHSHI-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.00
Rot. Bonds8

About 4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methoxyphenyl)benzamide

4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methoxyphenyl)benzamide (PubChem CID 16585976) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
PubChem CID16585976
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccc(CSc3nnc(N4CCOCC4)n3C3CC3)cc2)cc1
InChIInChI=1S/C24H27N5O3S/c1-31-21-10-6-19(7-11-21)25-22(30)18-4-2-17(3-5-18)16-33-24-27-26-23(29(24)20-8-9-20)28-12-14-32-15-13-28/h2-7,10-11,20H,8-9,12-16H2,1H3,(H,25,30)
InChIKeyQIHKJNYIUJHSHI-UHFFFAOYSA-N
XLogP4.00
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methoxyphenyl)benzamide (CID 16585976) is 4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccc(CSc3nnc(N4CCOCC4)n3C3CC3)cc2)cc1.
What is the InChIKey of 4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methoxyphenyl)benzamide?
The InChIKey is QIHKJNYIUJHSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-31-21-10-6-19(7-11-21)25-22(30)18-4-2-17(3-5-18)16-33-24-27-26-23(29(24)20-8-9-20)28-12-14-32-15-13-28/h2-7,10-11,20H,8-9,12-16H2,1H3,(H,25,30).
What are the key properties of 4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methoxyphenyl)benzamide?
4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methoxyphenyl)benzamide has a molecular weight of 465.58 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 16585976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).