N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide

C22H22N6O2S2 — CID 126370260

IUPACN-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1
InChIInChI=1S/C22H22N6O2S2/c1-13-8-10-15(11-9-13)20(30)23-14(2)19-26-27-22(28(19)3)31-12-18(29)25-21-24-16-6-4-5-7-17(16)32-21/h4-11,14H,12H2,1-3H3,(H,23,30)(H,24,25,29)/t14-/m0/s1
InChIKeyYJBKNLORTGTQMH-AWEZNQCLSA-N
MW466.59 g/mol
LogP3.96
Rot. Bonds7

About N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide

N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide (PubChem CID 126370260) has the molecular formula C22H22N6O2S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
PubChem CID126370260
Molecular FormulaC22H22N6O2S2
Molecular Weight466.59 g/mol
Exact Mass466.12
IUPAC NameN-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1
InChIInChI=1S/C22H22N6O2S2/c1-13-8-10-15(11-9-13)20(30)23-14(2)19-26-27-22(28(19)3)31-12-18(29)25-21-24-16-6-4-5-7-17(16)32-21/h4-11,14H,12H2,1-3H3,(H,23,30)(H,24,25,29)/t14-/m0/s1
InChIKeyYJBKNLORTGTQMH-AWEZNQCLSA-N
XLogP3.96
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1R)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 124551449
4-methyl-N-[(1R)-1-[4-methyl-5-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126139160
4-methyl-N-[(1R)-1-[4-methyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126133711
4-methyl-N-[(1R)-1-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126144922
N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 6914822
4-chloro-N-[(1R)-1-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126353478
N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126146100
N-(1,3-benzothiazol-2-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2197373
N-[(1S)-1-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126141013
4-[[2-[[5-[(1S)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 41009469
N-[(1R)-1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 95731057
ethyl 4-[[2-[[4-methyl-5-[(1S)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126151252

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
The IUPAC name of N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide (CID 126370260) is N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1.
What is the InChIKey of N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
The InChIKey is YJBKNLORTGTQMH-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22N6O2S2/c1-13-8-10-15(11-9-13)20(30)23-14(2)19-26-27-22(28(19)3)31-12-18(29)25-21-24-16-6-4-5-7-17(16)32-21/h4-11,14H,12H2,1-3H3,(H,23,30)(H,24,25,29)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide has a molecular weight of 466.59 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 126370260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).