(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C20H19N5OS2 — CID 7866881

IUPAC(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nncn1C)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H19N5OS2/c1-13(27-20-24-21-12-25(20)2)19(26)22-15-9-7-14(8-10-15)11-18-23-16-5-3-4-6-17(16)28-18/h3-10,12-13H,11H2,1-2H3,(H,22,26)/t13-/m0/s1
InChIKeyJNFHXVGTIWFUHV-ZDUSSCGKSA-N
MW409.54 g/mol
LogP4.13
Rot. Bonds6

About (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 7866881) has the molecular formula C20H19N5OS2 and a molecular weight of 409.54 g/mol. Its IUPAC name is (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID7866881
Molecular FormulaC20H19N5OS2
Molecular Weight409.54 g/mol
Exact Mass409.10
IUPAC Name(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nncn1C)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C20H19N5OS2/c1-13(27-20-24-21-12-25(20)2)19(26)22-15-9-7-14(8-10-15)11-18-23-16-5-3-4-6-17(16)28-18/h3-10,12-13H,11H2,1-2H3,(H,22,26)/t13-/m0/s1
InChIKeyJNFHXVGTIWFUHV-ZDUSSCGKSA-N
XLogP4.13
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 4803701
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(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
(2R)-N-(4-methylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2513738
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
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N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide
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N-(4-iodophenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46526064
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide
CID 7866717
(2R)-N-[2-[2-(benzhydrylamino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 126343898
[(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] benzoate
CID 7874389
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-ethylphenyl)propanamide
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(2S)-N-(4-ethoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 7866881) is (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@H](Sc1nncn1C)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is JNFHXVGTIWFUHV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19N5OS2/c1-13(27-20-24-21-12-25(20)2)19(26)22-15-9-7-14(8-10-15)11-18-23-16-5-3-4-6-17(16)28-18/h3-10,12-13H,11H2,1-2H3,(H,22,26)/t13-/m0/s1.
What are the key properties of (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 409.54 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 7866881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).