2-amino-N-(1,3-benzothiazol-2-ylmethyl)butanediamide

C12H14N4O2S — CID 61247861

IUPAC2-amino-N-(1,3-benzothiazol-2-ylmethyl)butanediamide
SMILESNC(=O)CC(N)C(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C12H14N4O2S/c13-7(5-10(14)17)12(18)15-6-11-16-8-3-1-2-4-9(8)19-11/h1-4,7H,5-6,13H2,(H2,14,17)(H,15,18)
InChIKeyWROHKBMCGJOVCX-UHFFFAOYSA-N
MW278.34 g/mol
LogP0.12
Rot. Bonds5

About 2-amino-N-(1,3-benzothiazol-2-ylmethyl)butanediamide

2-amino-N-(1,3-benzothiazol-2-ylmethyl)butanediamide (PubChem CID 61247861) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 2-amino-N-(1,3-benzothiazol-2-ylmethyl)butanediamide.

Molecular Properties

Compound Name2-amino-N-(1,3-benzothiazol-2-ylmethyl)butanediamide
PubChem CID61247861
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name2-amino-N-(1,3-benzothiazol-2-ylmethyl)butanediamide
SMILESNC(=O)CC(N)C(=O)NCc1nc2ccccc2s1
InChIInChI=1S/C12H14N4O2S/c13-7(5-10(14)17)12(18)15-6-11-16-8-3-1-2-4-9(8)19-11/h1-4,7H,5-6,13H2,(H2,14,17)(H,15,18)
InChIKeyWROHKBMCGJOVCX-UHFFFAOYSA-N
XLogP0.12
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanediamide
CID 119956149
(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119686710
(2S)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]butanamide;hydrochloride
CID 119272637
(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
2-(1,3-benzothiazol-2-ylmethylamino)ethylurea
CID 83121596
1-amino-N-(1,3-benzothiazol-2-ylmethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119686687
(2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid
CID 107773522
N-(1,3-benzothiazol-2-ylmethyl)-2-(3,5-dichlorophenyl)-2-hydroxyacetamide
CID 154832723
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,3-benzothiazol-2-ylmethyl)butanediamide?
The IUPAC name of 2-amino-N-(1,3-benzothiazol-2-ylmethyl)butanediamide (CID 61247861) is 2-amino-N-(1,3-benzothiazol-2-ylmethyl)butanediamide.
What is the SMILES notation for 2-amino-N-(1,3-benzothiazol-2-ylmethyl)butanediamide?
The canonical SMILES for 2-amino-N-(1,3-benzothiazol-2-ylmethyl)butanediamide is NC(=O)CC(N)C(=O)NCc1nc2ccccc2s1.
What is the InChIKey of 2-amino-N-(1,3-benzothiazol-2-ylmethyl)butanediamide?
The InChIKey is WROHKBMCGJOVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c13-7(5-10(14)17)12(18)15-6-11-16-8-3-1-2-4-9(8)19-11/h1-4,7H,5-6,13H2,(H2,14,17)(H,15,18).
What are the key properties of 2-amino-N-(1,3-benzothiazol-2-ylmethyl)butanediamide?
2-amino-N-(1,3-benzothiazol-2-ylmethyl)butanediamide has a molecular weight of 278.34 g/mol, XLogP of 0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,3-benzothiazol-2-ylmethyl)butanediamide is sourced from PubChem (CID 61247861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).