(2S)-2-[[5-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide

C19H21ClN6O2S2 — CID 41008608

IUPAC(2S)-2-[[5-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
SMILESCc1nc(NC(=O)[C@H](C)Sc2nnc(CC(=O)Nc3ccccc3Cl)n2C)sc1C
InChIInChI=1S/C19H21ClN6O2S2/c1-10-11(2)29-18(21-10)23-17(28)12(3)30-19-25-24-15(26(19)4)9-16(27)22-14-8-6-5-7-13(14)20/h5-8,12H,9H2,1-4H3,(H,22,27)(H,21,23,28)/t12-/m0/s1
InChIKeyWSAPQFBYNLQNBF-LBPRGKRZSA-N
MW465.00 g/mol
LogP3.84
Rot. Bonds7

About (2S)-2-[[5-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide

(2S)-2-[[5-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide (PubChem CID 41008608) has the molecular formula C19H21ClN6O2S2 and a molecular weight of 465.00 g/mol. Its IUPAC name is (2S)-2-[[5-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
PubChem CID41008608
Molecular FormulaC19H21ClN6O2S2
Molecular Weight465.00 g/mol
Exact Mass464.09
IUPAC Name(2S)-2-[[5-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
SMILESCc1nc(NC(=O)[C@H](C)Sc2nnc(CC(=O)Nc3ccccc3Cl)n2C)sc1C
InChIInChI=1S/C19H21ClN6O2S2/c1-10-11(2)29-18(21-10)23-17(28)12(3)30-19-25-24-15(26(19)4)9-16(27)22-14-8-6-5-7-13(14)20/h5-8,12H,9H2,1-4H3,(H,22,27)(H,21,23,28)/t12-/m0/s1
InChIKeyWSAPQFBYNLQNBF-LBPRGKRZSA-N
XLogP3.84
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[5-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide with MolForge

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Related Compounds

(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
2-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 6495641
(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
(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
(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
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 23407264
(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
(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
(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
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 43884888
2-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)acetamide
CID 4555270
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-[[5-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide (CID 41008608) is (2S)-2-[[5-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[[5-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-[[5-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide is Cc1nc(NC(=O)[C@H](C)Sc2nnc(CC(=O)Nc3ccccc3Cl)n2C)sc1C.
What is the InChIKey of (2S)-2-[[5-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is WSAPQFBYNLQNBF-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21ClN6O2S2/c1-10-11(2)29-18(21-10)23-17(28)12(3)30-19-25-24-15(26(19)4)9-16(27)22-14-8-6-5-7-13(14)20/h5-8,12H,9H2,1-4H3,(H,22,27)(H,21,23,28)/t12-/m0/s1.
What are the key properties of (2S)-2-[[5-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide?
(2S)-2-[[5-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 465.00 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 41008608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).