N-[(3,4-diethoxyphenyl)carbamoyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H25N5O4S — CID 7675451

IUPACN-[(3,4-diethoxyphenyl)carbamoyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)NC(=O)CSc2nncn2C(C)C)cc1OCC
InChIInChI=1S/C18H25N5O4S/c1-5-26-14-8-7-13(9-15(14)27-6-2)20-17(25)21-16(24)10-28-18-22-19-11-23(18)12(3)4/h7-9,11-12H,5-6,10H2,1-4H3,(H2,20,21,24,25)
InChIKeyPSLQZEDOBITFRH-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.10
Rot. Bonds9

About N-[(3,4-diethoxyphenyl)carbamoyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(3,4-diethoxyphenyl)carbamoyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7675451) has the molecular formula C18H25N5O4S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[(3,4-diethoxyphenyl)carbamoyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3,4-diethoxyphenyl)carbamoyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7675451
Molecular FormulaC18H25N5O4S
Molecular Weight407.50 g/mol
Exact Mass407.16
IUPAC NameN-[(3,4-diethoxyphenyl)carbamoyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCOc1ccc(NC(=O)NC(=O)CSc2nncn2C(C)C)cc1OCC
InChIInChI=1S/C18H25N5O4S/c1-5-26-14-8-7-13(9-15(14)27-6-2)20-17(25)21-16(24)10-28-18-22-19-11-23(18)12(3)4/h7-9,11-12H,5-6,10H2,1-4H3,(H2,20,21,24,25)
InChIKeyPSLQZEDOBITFRH-UHFFFAOYSA-N
XLogP3.10
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-diethoxyphenyl)carbamoyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3,4-diethoxyphenyl)carbamoyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7675451) is N-[(3,4-diethoxyphenyl)carbamoyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3,4-diethoxyphenyl)carbamoyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3,4-diethoxyphenyl)carbamoyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCOc1ccc(NC(=O)NC(=O)CSc2nncn2C(C)C)cc1OCC.
What is the InChIKey of N-[(3,4-diethoxyphenyl)carbamoyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is PSLQZEDOBITFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4S/c1-5-26-14-8-7-13(9-15(14)27-6-2)20-17(25)21-16(24)10-28-18-22-19-11-23(18)12(3)4/h7-9,11-12H,5-6,10H2,1-4H3,(H2,20,21,24,25).
What are the key properties of N-[(3,4-diethoxyphenyl)carbamoyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(3,4-diethoxyphenyl)carbamoyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 407.50 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-diethoxyphenyl)carbamoyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7675451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).