4-methoxy-N-[[4-methyl-5-[(2S)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C19H22N6O3S2 — CID 40990289

IUPAC4-methoxy-N-[[4-methyl-5-[(2S)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2nnc(S[C@@H](C)C(=O)Nc3nc(C)cs3)n2C)cc1
InChIInChI=1S/C19H22N6O3S2/c1-11-10-29-18(21-11)22-16(26)12(2)30-19-24-23-15(25(19)3)9-20-17(27)13-5-7-14(28-4)8-6-13/h5-8,10,12H,9H2,1-4H3,(H,20,27)(H,21,22,26)/t12-/m0/s1
InChIKeySMWKNNABDJEAKW-LBPRGKRZSA-N
MW446.56 g/mol
LogP2.64
Rot. Bonds8

About 4-methoxy-N-[[4-methyl-5-[(2S)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

4-methoxy-N-[[4-methyl-5-[(2S)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 40990289) has the molecular formula C19H22N6O3S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 4-methoxy-N-[[4-methyl-5-[(2S)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[[4-methyl-5-[(2S)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID40990289
Molecular FormulaC19H22N6O3S2
Molecular Weight446.56 g/mol
Exact Mass446.12
IUPAC Name4-methoxy-N-[[4-methyl-5-[(2S)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(C(=O)NCc2nnc(S[C@@H](C)C(=O)Nc3nc(C)cs3)n2C)cc1
InChIInChI=1S/C19H22N6O3S2/c1-11-10-29-18(21-11)22-16(26)12(2)30-19-24-23-15(25(19)3)9-20-17(27)13-5-7-14(28-4)8-6-13/h5-8,10,12H,9H2,1-4H3,(H,20,27)(H,21,22,26)/t12-/m0/s1
InChIKeySMWKNNABDJEAKW-LBPRGKRZSA-N
XLogP2.64
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-methoxy-N-[[4-methyl-5-[(2S)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide with MolForge

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Related Compounds

(2R)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7369154
(2R)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7370098
(2R)-2-[[4-ethyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 41008192
(2S)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7370097
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 6497986
(2R)-2-[[5-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 41008065
(2R)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 41008061
4-chloro-N-[(1R)-1-[4-methyl-5-[(2R)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41002917
2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 6497810
4-methoxy-N-[(1R)-1-[4-methyl-5-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40990102
N-[[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126362069
4-methoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126336955

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[4-methyl-5-[(2S)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 4-methoxy-N-[[4-methyl-5-[(2S)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 40990289) is 4-methoxy-N-[[4-methyl-5-[(2S)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[[4-methyl-5-[(2S)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-methoxy-N-[[4-methyl-5-[(2S)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccc(C(=O)NCc2nnc(S[C@@H](C)C(=O)Nc3nc(C)cs3)n2C)cc1.
What is the InChIKey of 4-methoxy-N-[[4-methyl-5-[(2S)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is SMWKNNABDJEAKW-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22N6O3S2/c1-11-10-29-18(21-11)22-16(26)12(2)30-19-24-23-15(25(19)3)9-20-17(27)13-5-7-14(28-4)8-6-13/h5-8,10,12H,9H2,1-4H3,(H,20,27)(H,21,22,26)/t12-/m0/s1.
What are the key properties of 4-methoxy-N-[[4-methyl-5-[(2S)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
4-methoxy-N-[[4-methyl-5-[(2S)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 446.56 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[4-methyl-5-[(2S)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 40990289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).