N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide

C21H20FN5O2S2 — CID 41187919

IUPACN-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCn1cnnc1SCC(=O)Nc1ccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1
InChIInChI=1S/C21H20FN5O2S2/c1-27-12-23-26-21(27)31-11-19(28)24-15-5-2-13(3-6-15)20(29)25-17-8-9-30-18-7-4-14(22)10-16(17)18/h2-7,10,12,17H,8-9,11H2,1H3,(H,24,28)(H,25,29)/t17-/m1/s1
InChIKeyDDCNNEIHGUCNTM-QGZVFWFLSA-N
MW457.56 g/mol
LogP3.65
Rot. Bonds6

About N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide

N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 41187919) has the molecular formula C21H20FN5O2S2 and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID41187919
Molecular FormulaC21H20FN5O2S2
Molecular Weight457.56 g/mol
Exact Mass457.10
IUPAC NameN-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
SMILESCn1cnnc1SCC(=O)Nc1ccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1
InChIInChI=1S/C21H20FN5O2S2/c1-27-12-23-26-21(27)31-11-19(28)24-15-5-2-13(3-6-15)20(29)25-17-8-9-30-18-7-4-14(22)10-16(17)18/h2-7,10,12,17H,8-9,11H2,1H3,(H,24,28)(H,25,29)/t17-/m1/s1
InChIKeyDDCNNEIHGUCNTM-QGZVFWFLSA-N
XLogP3.65
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-(3-fluorophenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 9072418
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40854775
N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
CID 17417612
N-(4-butylphenyl)-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 9075685
4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 9092437
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1,2-dimethylbenzimidazole-5-carboxamide
CID 47088892
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
N-cyclopentyl-4-[[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 55820017
2-(1-aminocyclobutyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 79852067
4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(2R)-2-phenylpropyl]benzamide
CID 9090007
4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 154748212
4-(3,4-dimethylphenyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide
CID 24516451

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide (CID 41187919) is N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1.
What is the InChIKey of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is DDCNNEIHGUCNTM-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20FN5O2S2/c1-27-12-23-26-21(27)31-11-19(28)24-15-5-2-13(3-6-15)20(29)25-17-8-9-30-18-7-4-14(22)10-16(17)18/h2-7,10,12,17H,8-9,11H2,1H3,(H,24,28)(H,25,29)/t17-/m1/s1.
What are the key properties of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide?
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 457.56 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 41187919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).