(2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C20H18N6OS2 — CID 51474735

IUPAC(2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)Nc2nc3ccccc3s2)nnc1-c1cccnc1
InChIInChI=1S/C20H18N6OS2/c1-3-11-26-17(14-7-6-10-21-12-14)24-25-20(26)28-13(2)18(27)23-19-22-15-8-4-5-9-16(15)29-19/h3-10,12-13H,1,11H2,2H3,(H,22,23,27)/t13-/m0/s1
InChIKeyODSOYIXWNQAHTO-ZDUSSCGKSA-N
MW422.54 g/mol
LogP4.26
Rot. Bonds7

About (2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 51474735) has the molecular formula C20H18N6OS2 and a molecular weight of 422.54 g/mol. Its IUPAC name is (2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID51474735
Molecular FormulaC20H18N6OS2
Molecular Weight422.54 g/mol
Exact Mass422.10
IUPAC Name(2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)Nc2nc3ccccc3s2)nnc1-c1cccnc1
InChIInChI=1S/C20H18N6OS2/c1-3-11-26-17(14-7-6-10-21-12-14)24-25-20(26)28-13(2)18(27)23-19-22-15-8-4-5-9-16(15)29-19/h3-10,12-13H,1,11H2,2H3,(H,22,23,27)/t13-/m0/s1
InChIKeyODSOYIXWNQAHTO-ZDUSSCGKSA-N
XLogP4.26
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17019563
(2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41417297
N-(1,3-benzothiazol-2-yl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25239044
N-(1,3-benzothiazol-2-yl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21012785
(2R)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7339494
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 4037372
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40932619
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 29173039
(2R)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 26368521
(2R)-N-ethyl-N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40740680
(2R)-N-(2,6-dimethylphenyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1375507
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 51234910

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 51474735) is (2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C=CCn1c(S[C@@H](C)C(=O)Nc2nc3ccccc3s2)nnc1-c1cccnc1.
What is the InChIKey of (2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is ODSOYIXWNQAHTO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18N6OS2/c1-3-11-26-17(14-7-6-10-21-12-14)24-25-20(26)28-13(2)18(27)23-19-22-15-8-4-5-9-16(15)29-19/h3-10,12-13H,1,11H2,2H3,(H,22,23,27)/t13-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 422.54 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzothiazol-2-yl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 51474735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).