3-amino-4-(1,3-thiazol-4-ylmethylamino)benzamide

C11H12N4OS — CID 63829683

IUPAC3-amino-4-(1,3-thiazol-4-ylmethylamino)benzamide
SMILESNC(=O)c1ccc(NCc2cscn2)c(N)c1
InChIInChI=1S/C11H12N4OS/c12-9-3-7(11(13)16)1-2-10(9)14-4-8-5-17-6-15-8/h1-3,5-6,14H,4,12H2,(H2,13,16)
InChIKeyNGYGGRZVAYFAFH-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.44
Rot. Bonds4

About 3-amino-4-(1,3-thiazol-4-ylmethylamino)benzamide

3-amino-4-(1,3-thiazol-4-ylmethylamino)benzamide (PubChem CID 63829683) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-amino-4-(1,3-thiazol-4-ylmethylamino)benzamide.

Molecular Properties

Compound Name3-amino-4-(1,3-thiazol-4-ylmethylamino)benzamide
PubChem CID63829683
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name3-amino-4-(1,3-thiazol-4-ylmethylamino)benzamide
SMILESNC(=O)c1ccc(NCc2cscn2)c(N)c1
InChIInChI=1S/C11H12N4OS/c12-9-3-7(11(13)16)1-2-10(9)14-4-8-5-17-6-15-8/h1-3,5-6,14H,4,12H2,(H2,13,16)
InChIKeyNGYGGRZVAYFAFH-UHFFFAOYSA-N
XLogP1.44
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(1,3-thiazol-4-ylmethylamino)benzamide
CID 63825784
2-amino-4-fluoro-5-(1,3-thiazol-4-ylmethylamino)benzamide
CID 63825433
3-amino-4-(1,3-thiazol-2-ylmethylamino)benzamide
CID 61284227
5-amino-2-fluoro-4-(1,3-thiazol-4-ylmethylamino)benzoic acid
CID 113394261
3-amino-4-(ethylamino)benzamide
CID 43448330
3-amino-4-[(2-amino-2-oxoethyl)amino]benzamide
CID 43448331
3-amino-4-(1,2-oxazol-5-ylmethylamino)benzamide
CID 106414526
2-fluoro-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine
CID 63830940
4-chloro-2-N-(1,3-thiazol-4-ylmethyl)benzene-1,2-diamine
CID 115468994
2-bromo-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine
CID 63830938
5-bromo-2-(1,3-thiazol-4-ylmethylamino)benzoic acid
CID 114895801
3-amino-4-methoxy-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 63830367

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1,3-thiazol-4-ylmethylamino)benzamide?
The IUPAC name of 3-amino-4-(1,3-thiazol-4-ylmethylamino)benzamide (CID 63829683) is 3-amino-4-(1,3-thiazol-4-ylmethylamino)benzamide.
What is the SMILES notation for 3-amino-4-(1,3-thiazol-4-ylmethylamino)benzamide?
The canonical SMILES for 3-amino-4-(1,3-thiazol-4-ylmethylamino)benzamide is NC(=O)c1ccc(NCc2cscn2)c(N)c1.
What is the InChIKey of 3-amino-4-(1,3-thiazol-4-ylmethylamino)benzamide?
The InChIKey is NGYGGRZVAYFAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c12-9-3-7(11(13)16)1-2-10(9)14-4-8-5-17-6-15-8/h1-3,5-6,14H,4,12H2,(H2,13,16).
What are the key properties of 3-amino-4-(1,3-thiazol-4-ylmethylamino)benzamide?
3-amino-4-(1,3-thiazol-4-ylmethylamino)benzamide has a molecular weight of 248.31 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1,3-thiazol-4-ylmethylamino)benzamide is sourced from PubChem (CID 63829683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).