N-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methyl]-3-phenothiazin-10-ylpropanamide

C27H25N5O3S — CID 70696580

IUPACN-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methyl]-3-phenothiazin-10-ylpropanamide
SMILESCOc1ccc(C(=O)Cn2cc(CNC(=O)CCN3c4ccccc4Sc4ccccc43)nn2)cc1
InChIInChI=1S/C27H25N5O3S/c1-35-21-12-10-19(11-13-21)24(33)18-31-17-20(29-30-31)16-28-27(34)14-15-32-22-6-2-4-8-25(22)36-26-9-5-3-7-23(26)32/h2-13,17H,14-16,18H2,1H3,(H,28,34)
InChIKeyDERBQBSSNWKSDQ-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.48
Rot. Bonds9

About N-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methyl]-3-phenothiazin-10-ylpropanamide

N-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methyl]-3-phenothiazin-10-ylpropanamide (PubChem CID 70696580) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is N-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methyl]-3-phenothiazin-10-ylpropanamide.

Molecular Properties

Compound NameN-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methyl]-3-phenothiazin-10-ylpropanamide
PubChem CID70696580
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC NameN-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methyl]-3-phenothiazin-10-ylpropanamide
SMILESCOc1ccc(C(=O)Cn2cc(CNC(=O)CCN3c4ccccc4Sc4ccccc43)nn2)cc1
InChIInChI=1S/C27H25N5O3S/c1-35-21-12-10-19(11-13-21)24(33)18-31-17-20(29-30-31)16-28-27(34)14-15-32-22-6-2-4-8-25(22)36-26-9-5-3-7-23(26)32/h2-13,17H,14-16,18H2,1H3,(H,28,34)
InChIKeyDERBQBSSNWKSDQ-UHFFFAOYSA-N
XLogP4.48
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methyl]-3-phenothiazin-10-ylpropanamide?
The IUPAC name of N-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methyl]-3-phenothiazin-10-ylpropanamide (CID 70696580) is N-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methyl]-3-phenothiazin-10-ylpropanamide.
What is the SMILES notation for N-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methyl]-3-phenothiazin-10-ylpropanamide?
The canonical SMILES for N-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methyl]-3-phenothiazin-10-ylpropanamide is COc1ccc(C(=O)Cn2cc(CNC(=O)CCN3c4ccccc4Sc4ccccc43)nn2)cc1.
What is the InChIKey of N-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methyl]-3-phenothiazin-10-ylpropanamide?
The InChIKey is DERBQBSSNWKSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-35-21-12-10-19(11-13-21)24(33)18-31-17-20(29-30-31)16-28-27(34)14-15-32-22-6-2-4-8-25(22)36-26-9-5-3-7-23(26)32/h2-13,17H,14-16,18H2,1H3,(H,28,34).
What are the key properties of N-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methyl]-3-phenothiazin-10-ylpropanamide?
N-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methyl]-3-phenothiazin-10-ylpropanamide has a molecular weight of 499.60 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-methoxyphenyl)-2-oxoethyl]triazol-4-yl]methyl]-3-phenothiazin-10-ylpropanamide is sourced from PubChem (CID 70696580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).