(2S)-2-acetamido-N-[(2S,3S)-1-azido-3-methylpentan-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide

C21H30N6O2S — CID 135347858

IUPAC(2S)-2-acetamido-N-[(2S,3S)-1-azido-3-methylpentan-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
SMILESCC[C@H](C)[C@@H](CN=[N+]=[N-])NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(C)=O
InChIInChI=1S/C21H30N6O2S/c1-6-13(4)18(11-23-27-22)26-21(29)17(24-14(5)28)10-20-25-16-8-7-15(12(2)3)9-19(16)30-20/h7-9,12-13,17-18H,6,10-11H2,1-5H3,(H,24,28)(H,26,29)/t13-,17-,18+/m0/s1
InChIKeyPITJBNCPLJBRBI-DOPJRALCSA-N
MW430.58 g/mol
LogP4.31
Rot. Bonds10

About (2S)-2-acetamido-N-[(2S,3S)-1-azido-3-methylpentan-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide

(2S)-2-acetamido-N-[(2S,3S)-1-azido-3-methylpentan-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 135347858) has the molecular formula C21H30N6O2S and a molecular weight of 430.58 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S,3S)-1-azido-3-methylpentan-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S,3S)-1-azido-3-methylpentan-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
PubChem CID135347858
Molecular FormulaC21H30N6O2S
Molecular Weight430.58 g/mol
Exact Mass430.22
IUPAC Name(2S)-2-acetamido-N-[(2S,3S)-1-azido-3-methylpentan-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
SMILESCC[C@H](C)[C@@H](CN=[N+]=[N-])NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(C)=O
InChIInChI=1S/C21H30N6O2S/c1-6-13(4)18(11-23-27-22)26-21(29)17(24-14(5)28)10-20-25-16-8-7-15(12(2)3)9-19(16)30-20/h7-9,12-13,17-18H,6,10-11H2,1-5H3,(H,24,28)(H,26,29)/t13-,17-,18+/m0/s1
InChIKeyPITJBNCPLJBRBI-DOPJRALCSA-N
XLogP4.31
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S)-2-acetamido-N-[(2S,3S)-1-azido-3-methylpentan-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S,3S)-1-azido-3-methylpentan-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S,3S)-1-azido-3-methylpentan-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide (CID 135347858) is (2S)-2-acetamido-N-[(2S,3S)-1-azido-3-methylpentan-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S,3S)-1-azido-3-methylpentan-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S,3S)-1-azido-3-methylpentan-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide is CC[C@H](C)[C@@H](CN=[N+]=[N-])NC(=O)[C@H](Cc1nc2ccc(C(C)C)cc2s1)NC(C)=O.
What is the InChIKey of (2S)-2-acetamido-N-[(2S,3S)-1-azido-3-methylpentan-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is PITJBNCPLJBRBI-DOPJRALCSA-N. The full InChI is InChI=1S/C21H30N6O2S/c1-6-13(4)18(11-23-27-22)26-21(29)17(24-14(5)28)10-20-25-16-8-7-15(12(2)3)9-19(16)30-20/h7-9,12-13,17-18H,6,10-11H2,1-5H3,(H,24,28)(H,26,29)/t13-,17-,18+/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S,3S)-1-azido-3-methylpentan-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
(2S)-2-acetamido-N-[(2S,3S)-1-azido-3-methylpentan-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 430.58 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S,3S)-1-azido-3-methylpentan-2-yl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 135347858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).