methyl (2S)-2-[[6-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]pyridine-2-carbonyl]amino]propanoate

C19H19N5O4S — CID 59406291

IUPACmethyl (2S)-2-[[6-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]pyridine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1cccc(C(=O)NCc2ccc3nc(N)sc3c2)n1
InChIInChI=1S/C19H19N5O4S/c1-10(18(27)28-2)22-17(26)14-5-3-4-13(23-14)16(25)21-9-11-6-7-12-15(8-11)29-19(20)24-12/h3-8,10H,9H2,1-2H3,(H2,20,24)(H,21,25)(H,22,26)/t10-/m0/s1
InChIKeyTZUHIENBKDTFOK-JTQLQIEISA-N
MW413.46 g/mol
LogP1.49
Rot. Bonds6

About methyl (2S)-2-[[6-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]pyridine-2-carbonyl]amino]propanoate

methyl (2S)-2-[[6-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]pyridine-2-carbonyl]amino]propanoate (PubChem CID 59406291) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is methyl (2S)-2-[[6-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]pyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[6-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]pyridine-2-carbonyl]amino]propanoate
PubChem CID59406291
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Namemethyl (2S)-2-[[6-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]pyridine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1cccc(C(=O)NCc2ccc3nc(N)sc3c2)n1
InChIInChI=1S/C19H19N5O4S/c1-10(18(27)28-2)22-17(26)14-5-3-4-13(23-14)16(25)21-9-11-6-7-12-15(8-11)29-19(20)24-12/h3-8,10H,9H2,1-2H3,(H2,20,24)(H,21,25)(H,22,26)/t10-/m0/s1
InChIKeyTZUHIENBKDTFOK-JTQLQIEISA-N
XLogP1.49
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[6-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]pyridine-2-carbonyl]amino]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

2-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-N-[(2R)-1-hydroxypropan-2-yl]pyridine-2,6-dicarboxamide
CID 59406322
2-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-N-[(2S)-1-hydroxybutan-2-yl]pyridine-2,6-dicarboxamide
CID 59406409
2-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-N-[(2R)-2-phenylpropyl]pyridine-2,6-dicarboxamide
CID 59406393
2-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-N-cyclopropylpyridine-2,6-dicarboxamide
CID 25026534
N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-pyrazol-1-ylpyridine-2-carboxamide
CID 59406381
N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-6-[3-(hydroxymethyl)piperidine-1-carbonyl]pyridine-2-carboxamide
CID 59406525
2-N-[[3-(3-aminophenyl)phenyl]methyl]-6-N-propan-2-ylpyridine-2,6-dicarboxamide
CID 70304756
2-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-8-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]imidazo[1,2-a]pyridine-2,8-dicarboxamide
CID 59588515
6-(ethylaminomethyl)-1,3-benzothiazol-2-amine
CID 65348658
2-N-[(4-fluorophenyl)methyl]-6-N-propan-2-ylpyridine-2,6-dicarboxamide
CID 109093645
2-N-[[6-(3-aminophenyl)-3-pyridinyl]methyl]-6-N-propan-2-ylpyridine-2,6-dicarboxamide
CID 70300494
8-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-3-N-[(2S)-1-methoxypropan-2-yl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 59588706

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[6-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]pyridine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[6-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]pyridine-2-carbonyl]amino]propanoate (CID 59406291) is methyl (2S)-2-[[6-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]pyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[6-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]pyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[6-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]pyridine-2-carbonyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)c1cccc(C(=O)NCc2ccc3nc(N)sc3c2)n1.
What is the InChIKey of methyl (2S)-2-[[6-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]pyridine-2-carbonyl]amino]propanoate?
The InChIKey is TZUHIENBKDTFOK-JTQLQIEISA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-10(18(27)28-2)22-17(26)14-5-3-4-13(23-14)16(25)21-9-11-6-7-12-15(8-11)29-19(20)24-12/h3-8,10H,9H2,1-2H3,(H2,20,24)(H,21,25)(H,22,26)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[[6-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]pyridine-2-carbonyl]amino]propanoate?
methyl (2S)-2-[[6-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]pyridine-2-carbonyl]amino]propanoate has a molecular weight of 413.46 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[6-[(2-amino-1,3-benzothiazol-6-yl)methylcarbamoyl]pyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 59406291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).