N-[(1R)-1-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide

C25H25N5O2S — CID 136847884

IUPACN-[(1R)-1-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@H](C)c1ccc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1
InChIInChI=1S/C25H25N5O2S/c1-15(27-16(2)31)17-7-9-18(10-8-17)23(32)14-33-25-29-28-24(30(25)19-11-12-19)21-13-26-22-6-4-3-5-20(21)22/h3-10,13,15,19,26H,11-12,14H2,1-2H3,(H,27,31)/t15-/m1/s1
InChIKeyJVCPEYIDKFSKLM-OAHLLOKOSA-N
MW459.58 g/mol
LogP4.93
Rot. Bonds8

About N-[(1R)-1-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide

N-[(1R)-1-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide (PubChem CID 136847884) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-[(1R)-1-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
PubChem CID136847884
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC NameN-[(1R)-1-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@H](C)c1ccc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1
InChIInChI=1S/C25H25N5O2S/c1-15(27-16(2)31)17-7-9-18(10-8-17)23(32)14-33-25-29-28-24(30(25)19-11-12-19)21-13-26-22-6-4-3-5-20(21)22/h3-10,13,15,19,26H,11-12,14H2,1-2H3,(H,27,31)/t15-/m1/s1
InChIKeyJVCPEYIDKFSKLM-OAHLLOKOSA-N
XLogP4.93
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide
CID 135558632
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 135934068
N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135724535
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 135957850
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-thiophen-2-ylethyl]acetamide
CID 135939179
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 135939180
N-[(1S)-1-[4-[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]ethyl]acetamide
CID 9325831
5-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroindol-2-one
CID 135665517
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 135773600
3-[4-cyclopropyl-5-(3-methylbut-2-enylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 135687357
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 135724503
(2R)-N-tert-butyl-2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 135892398

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[(1R)-1-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide (CID 136847884) is N-[(1R)-1-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1R)-1-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[(1R)-1-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide is CC(=O)N[C@H](C)c1ccc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1.
What is the InChIKey of N-[(1R)-1-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide?
The InChIKey is JVCPEYIDKFSKLM-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-15(27-16(2)31)17-7-9-18(10-8-17)23(32)14-33-25-29-28-24(30(25)19-11-12-19)21-13-26-22-6-4-3-5-20(21)22/h3-10,13,15,19,26H,11-12,14H2,1-2H3,(H,27,31)/t15-/m1/s1.
What are the key properties of N-[(1R)-1-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide?
N-[(1R)-1-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide has a molecular weight of 459.58 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 136847884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).