(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

C19H17N5OS2 — CID 8706909

IUPAC(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESC[C@@H](Sc1ncn[nH]1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H17N5OS2/c1-12(26-19-20-11-21-24-19)18(25)22-14-8-6-13(7-9-14)10-17-23-15-4-2-3-5-16(15)27-17/h2-9,11-12H,10H2,1H3,(H,22,25)(H,20,21,24)/t12-/m1/s1
InChIKeyMCVBTOHOTQWZAS-GFCCVEGCSA-N
MW395.51 g/mol
LogP4.12
Rot. Bonds6

About (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide

(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (PubChem CID 8706909) has the molecular formula C19H17N5OS2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
PubChem CID8706909
Molecular FormulaC19H17N5OS2
Molecular Weight395.51 g/mol
Exact Mass395.09
IUPAC Name(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
SMILESC[C@@H](Sc1ncn[nH]1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H17N5OS2/c1-12(26-19-20-11-21-24-19)18(25)22-14-8-6-13(7-9-14)10-17-23-15-4-2-3-5-16(15)27-17/h2-9,11-12H,10H2,1H3,(H,22,25)(H,20,21,24)/t12-/m1/s1
InChIKeyMCVBTOHOTQWZAS-GFCCVEGCSA-N
XLogP4.12
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
(2R)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785038
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 4803701
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7866881
[(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
CID 7865177
(2R)-N-[4-(dimethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 41036926
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide
CID 112794952
(2R)-N-(4-cyanophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785073
(2R)-N-naphthalen-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785065
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluorophenyl)propanamide
CID 7756911
[(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)anilino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814627

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The IUPAC name of (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide (CID 8706909) is (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide.
What is the SMILES notation for (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The canonical SMILES for (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is C[C@@H](Sc1ncn[nH]1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
The InChIKey is MCVBTOHOTQWZAS-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17N5OS2/c1-12(26-19-20-11-21-24-19)18(25)22-14-8-6-13(7-9-14)10-17-23-15-4-2-3-5-16(15)27-17/h2-9,11-12H,10H2,1H3,(H,22,25)(H,20,21,24)/t12-/m1/s1.
What are the key properties of (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide?
(2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide has a molecular weight of 395.51 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide is sourced from PubChem (CID 8706909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).