3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide;4-amino-N-(3-sulfanylphenyl)butanamide

C28H36N6O2S2 — CID 168913315

IUPAC3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide;4-amino-N-(3-sulfanylphenyl)butanamide
SMILESNCCCC(=O)Nc1cccc(S)c1.[H]/N=C(\N)c1cccc(CC(N)C2Sc3cc(OC)ccc3N2C)c1
InChIInChI=1S/C18H22N4OS.C10H14N2OS/c1-22-15-7-6-13(23-2)10-16(15)24-18(22)14(19)9-11-4-3-5-12(8-11)17(20)21;11-6-2-5-10(13)12-8-3-1-4-9(14)7-8/h3-8,10,14,18H,9,19H2,1-2H3,(H3,20,21);1,3-4,7,14H,2,5-6,11H2,(H,12,13)
InChIKeyXZXVZNBMZXMEIK-UHFFFAOYSA-N
MW552.77 g/mol
LogP4.07
Rot. Bonds9

About 3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide;4-amino-N-(3-sulfanylphenyl)butanamide

3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide;4-amino-N-(3-sulfanylphenyl)butanamide (PubChem CID 168913315) has the molecular formula C28H36N6O2S2 and a molecular weight of 552.77 g/mol. Its IUPAC name is 3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide;4-amino-N-(3-sulfanylphenyl)butanamide.

Molecular Properties

Compound Name3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide;4-amino-N-(3-sulfanylphenyl)butanamide
PubChem CID168913315
Molecular FormulaC28H36N6O2S2
Molecular Weight552.77 g/mol
Exact Mass552.23
IUPAC Name3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide;4-amino-N-(3-sulfanylphenyl)butanamide
SMILESNCCCC(=O)Nc1cccc(S)c1.[H]/N=C(\N)c1cccc(CC(N)C2Sc3cc(OC)ccc3N2C)c1
InChIInChI=1S/C18H22N4OS.C10H14N2OS/c1-22-15-7-6-13(23-2)10-16(15)24-18(22)14(19)9-11-4-3-5-12(8-11)17(20)21;11-6-2-5-10(13)12-8-3-1-4-9(14)7-8/h3-8,10,14,18H,9,19H2,1-2H3,(H3,20,21);1,3-4,7,14H,2,5-6,11H2,(H,12,13)
InChIKeyXZXVZNBMZXMEIK-UHFFFAOYSA-N
XLogP4.07
TPSA143.48 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.77
LogP ≤ 54.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide;4-amino-N-(3-sulfanylphenyl)butanamide?
The IUPAC name of 3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide;4-amino-N-(3-sulfanylphenyl)butanamide (CID 168913315) is 3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide;4-amino-N-(3-sulfanylphenyl)butanamide.
What is the SMILES notation for 3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide;4-amino-N-(3-sulfanylphenyl)butanamide?
The canonical SMILES for 3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide;4-amino-N-(3-sulfanylphenyl)butanamide is NCCCC(=O)Nc1cccc(S)c1.[H]/N=C(\N)c1cccc(CC(N)C2Sc3cc(OC)ccc3N2C)c1.
What is the InChIKey of 3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide;4-amino-N-(3-sulfanylphenyl)butanamide?
The InChIKey is XZXVZNBMZXMEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS.C10H14N2OS/c1-22-15-7-6-13(23-2)10-16(15)24-18(22)14(19)9-11-4-3-5-12(8-11)17(20)21;11-6-2-5-10(13)12-8-3-1-4-9(14)7-8/h3-8,10,14,18H,9,19H2,1-2H3,(H3,20,21);1,3-4,7,14H,2,5-6,11H2,(H,12,13).
What are the key properties of 3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide;4-amino-N-(3-sulfanylphenyl)butanamide?
3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide;4-amino-N-(3-sulfanylphenyl)butanamide has a molecular weight of 552.77 g/mol, XLogP of 4.07, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-2-(6-methoxy-3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide;4-amino-N-(3-sulfanylphenyl)butanamide is sourced from PubChem (CID 168913315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).