N-[3-[4-methyl-5-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide

C25H25N5O2S — CID 1299637

IUPACN-[3-[4-methyl-5-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2nnc(SCC(=O)n3c4c(c5ccccc53)CCCC4)n2C)c1
InChIInChI=1S/C25H25N5O2S/c1-16(31)26-18-9-7-8-17(14-18)24-27-28-25(29(24)2)33-15-23(32)30-21-12-5-3-10-19(21)20-11-4-6-13-22(20)30/h3,5,7-10,12,14H,4,6,11,13,15H2,1-2H3,(H,26,31)
InChIKeyOMWGRZZRTCGAIT-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.71
Rot. Bonds5

About N-[3-[4-methyl-5-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide

N-[3-[4-methyl-5-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide (PubChem CID 1299637) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-[3-[4-methyl-5-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-methyl-5-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide
PubChem CID1299637
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC NameN-[3-[4-methyl-5-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2nnc(SCC(=O)n3c4c(c5ccccc53)CCCC4)n2C)c1
InChIInChI=1S/C25H25N5O2S/c1-16(31)26-18-9-7-8-17(14-18)24-27-28-25(29(24)2)33-15-23(32)30-21-12-5-3-10-19(21)20-11-4-6-13-22(20)30/h3,5,7-10,12,14H,4,6,11,13,15H2,1-2H3,(H,26,31)
InChIKeyOMWGRZZRTCGAIT-UHFFFAOYSA-N
XLogP4.71
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-methyl-5-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide?
The IUPAC name of N-[3-[4-methyl-5-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide (CID 1299637) is N-[3-[4-methyl-5-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-methyl-5-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-methyl-5-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2nnc(SCC(=O)n3c4c(c5ccccc53)CCCC4)n2C)c1.
What is the InChIKey of N-[3-[4-methyl-5-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide?
The InChIKey is OMWGRZZRTCGAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-16(31)26-18-9-7-8-17(14-18)24-27-28-25(29(24)2)33-15-23(32)30-21-12-5-3-10-19(21)20-11-4-6-13-22(20)30/h3,5,7-10,12,14H,4,6,11,13,15H2,1-2H3,(H,26,31).
What are the key properties of N-[3-[4-methyl-5-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide?
N-[3-[4-methyl-5-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide has a molecular weight of 459.58 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-methyl-5-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]acetamide is sourced from PubChem (CID 1299637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).