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

C22H28N6O2S2 — CID 41008481

IUPACN-[(1R)-1-[5-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCc1nc(NC(=O)[C@H](C)Sc2nnc([C@H](NC(=O)c3ccccc3)C(C)C)n2C)sc1C
InChIInChI=1S/C22H28N6O2S2/c1-12(2)17(24-20(30)16-10-8-7-9-11-16)18-26-27-22(28(18)6)32-15(5)19(29)25-21-23-13(3)14(4)31-21/h7-12,15,17H,1-6H3,(H,24,30)(H,23,25,29)/t15-,17+/m0/s1
InChIKeyRMZWHCZZEIAULN-DOTOQJQBSA-N
MW472.64 g/mol
LogP4.13
Rot. Bonds8

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

N-[(1R)-1-[5-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 41008481) has the molecular formula C22H28N6O2S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is N-[(1R)-1-[5-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
PubChem CID41008481
Molecular FormulaC22H28N6O2S2
Molecular Weight472.64 g/mol
Exact Mass472.17
IUPAC NameN-[(1R)-1-[5-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCc1nc(NC(=O)[C@H](C)Sc2nnc([C@H](NC(=O)c3ccccc3)C(C)C)n2C)sc1C
InChIInChI=1S/C22H28N6O2S2/c1-12(2)17(24-20(30)16-10-8-7-9-11-16)18-26-27-22(28(18)6)32-15(5)19(29)25-21-23-13(3)14(4)31-21/h7-12,15,17H,1-6H3,(H,24,30)(H,23,25,29)/t15-,17+/m0/s1
InChIKeyRMZWHCZZEIAULN-DOTOQJQBSA-N
XLogP4.13
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[(1S)-1-[5-[(2R)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-hydroxyethyl]-4-methoxybenzamide
CID 40932595
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7339379
N-[(1S)-1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 95731023
(2S)-2-[[5-(2-anilino-2-oxoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 41008564
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7339386
N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
CID 3498232
(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
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9487057
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9487042
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41020209
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-methyl-5-[(2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41003008
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7339458

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The IUPAC name of N-[(1R)-1-[5-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 41008481) is N-[(1R)-1-[5-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.
What is the SMILES notation for N-[(1R)-1-[5-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The canonical SMILES for N-[(1R)-1-[5-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is Cc1nc(NC(=O)[C@H](C)Sc2nnc([C@H](NC(=O)c3ccccc3)C(C)C)n2C)sc1C.
What is the InChIKey of N-[(1R)-1-[5-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The InChIKey is RMZWHCZZEIAULN-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H28N6O2S2/c1-12(2)17(24-20(30)16-10-8-7-9-11-16)18-26-27-22(28(18)6)32-15(5)19(29)25-21-23-13(3)14(4)31-21/h7-12,15,17H,1-6H3,(H,24,30)(H,23,25,29)/t15-,17+/m0/s1.
What are the key properties of N-[(1R)-1-[5-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
N-[(1R)-1-[5-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 472.64 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 41008481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).