N-[[5-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide

C21H26N6O2S2 — CID 6497723

IUPACN-[[5-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
SMILESCCn1c(CNC(=O)c2cccc(C)c2)nnc1SC(C)C(=O)Nc1nc(C)c(C)s1
InChIInChI=1S/C21H26N6O2S2/c1-6-27-17(11-22-19(29)16-9-7-8-12(2)10-16)25-26-21(27)31-15(5)18(28)24-20-23-13(3)14(4)30-20/h7-10,15H,6,11H2,1-5H3,(H,22,29)(H,23,24,28)
InChIKeyBEIWUFYWRCKQNV-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.73
Rot. Bonds8

About N-[[5-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide

N-[[5-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide (PubChem CID 6497723) has the molecular formula C21H26N6O2S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[[5-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[5-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
PubChem CID6497723
Molecular FormulaC21H26N6O2S2
Molecular Weight458.61 g/mol
Exact Mass458.16
IUPAC NameN-[[5-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
SMILESCCn1c(CNC(=O)c2cccc(C)c2)nnc1SC(C)C(=O)Nc1nc(C)c(C)s1
InChIInChI=1S/C21H26N6O2S2/c1-6-27-17(11-22-19(29)16-9-7-8-12(2)10-16)25-26-21(27)31-15(5)18(28)24-20-23-13(3)14(4)30-20/h7-10,15H,6,11H2,1-5H3,(H,22,29)(H,23,24,28)
InChIKeyBEIWUFYWRCKQNV-UHFFFAOYSA-N
XLogP3.73
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[5-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide with MolForge

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Related Compounds

(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9487083
N-[[5-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 41008403
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9487036
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41020196
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 6500548
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7339423
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40932619
(2R)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7339535
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 6500928
N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126063113
N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126361735
(2R)-2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 40990824

Frequently Asked Questions

What is the IUPAC name of N-[[5-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The IUPAC name of N-[[5-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide (CID 6497723) is N-[[5-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-[[5-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The canonical SMILES for N-[[5-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide is CCn1c(CNC(=O)c2cccc(C)c2)nnc1SC(C)C(=O)Nc1nc(C)c(C)s1.
What is the InChIKey of N-[[5-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The InChIKey is BEIWUFYWRCKQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S2/c1-6-27-17(11-22-19(29)16-9-7-8-12(2)10-16)25-26-21(27)31-15(5)18(28)24-20-23-13(3)14(4)30-20/h7-10,15H,6,11H2,1-5H3,(H,22,29)(H,23,24,28).
What are the key properties of N-[[5-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
N-[[5-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide has a molecular weight of 458.61 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 6497723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).