N-[(2S)-1-amino-3-methoxy-1-oxopropan-2-yl]-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide

C16H15N3O3S2 — CID 97061850

IUPACN-[(2S)-1-amino-3-methoxy-1-oxopropan-2-yl]-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESCOC[C@H](NC(=O)c1ccc(-c2nc3ccccc3s2)s1)C(N)=O
InChIInChI=1S/C16H15N3O3S2/c1-22-8-10(14(17)20)18-15(21)12-6-7-13(23-12)16-19-9-4-2-3-5-11(9)24-16/h2-7,10H,8H2,1H3,(H2,17,20)(H,18,21)/t10-/m0/s1
InChIKeyUSKSPRHZCJERPC-JTQLQIEISA-N
MW361.45 g/mol
LogP2.25
Rot. Bonds6

About N-[(2S)-1-amino-3-methoxy-1-oxopropan-2-yl]-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide

N-[(2S)-1-amino-3-methoxy-1-oxopropan-2-yl]-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide (PubChem CID 97061850) has the molecular formula C16H15N3O3S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methoxy-1-oxopropan-2-yl]-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methoxy-1-oxopropan-2-yl]-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide
PubChem CID97061850
Molecular FormulaC16H15N3O3S2
Molecular Weight361.45 g/mol
Exact Mass361.06
IUPAC NameN-[(2S)-1-amino-3-methoxy-1-oxopropan-2-yl]-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide
SMILESCOC[C@H](NC(=O)c1ccc(-c2nc3ccccc3s2)s1)C(N)=O
InChIInChI=1S/C16H15N3O3S2/c1-22-8-10(14(17)20)18-15(21)12-6-7-13(23-12)16-19-9-4-2-3-5-11(9)24-16/h2-7,10H,8H2,1H3,(H2,17,20)(H,18,21)/t10-/m0/s1
InChIKeyUSKSPRHZCJERPC-JTQLQIEISA-N
XLogP2.25
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzothiazol-2-yl)-N-(2-ethylphenyl)thiophene-2-carboxamide
CID 4731587
5-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)thiophene-2-carboxamide
CID 33453322
[2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2436417
N,5-bis(1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 5102836
[2-(carbamoylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 9271436
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2519984
5-(1,3-benzothiazol-2-yl)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 55502401
[2-oxo-2-(propylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2435002
ethyl 2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 4072242
5-(1,3-benzothiazol-2-yl)-N-(2,5-dimethylphenyl)thiophene-2-carboxamide
CID 4731603
5-(1,3-benzothiazol-2-yl)-N-[2-(benzylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 46461899
5-(1,3-benzothiazol-2-yl)-N-(4-sulfamoylphenyl)thiophene-2-carboxamide
CID 4586039

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methoxy-1-oxopropan-2-yl]-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-methoxy-1-oxopropan-2-yl]-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide (CID 97061850) is N-[(2S)-1-amino-3-methoxy-1-oxopropan-2-yl]-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methoxy-1-oxopropan-2-yl]-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-methoxy-1-oxopropan-2-yl]-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide is COC[C@H](NC(=O)c1ccc(-c2nc3ccccc3s2)s1)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-3-methoxy-1-oxopropan-2-yl]-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
The InChIKey is USKSPRHZCJERPC-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15N3O3S2/c1-22-8-10(14(17)20)18-15(21)12-6-7-13(23-12)16-19-9-4-2-3-5-11(9)24-16/h2-7,10H,8H2,1H3,(H2,17,20)(H,18,21)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-methoxy-1-oxopropan-2-yl]-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide?
N-[(2S)-1-amino-3-methoxy-1-oxopropan-2-yl]-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-methoxy-1-oxopropan-2-yl]-5-(1,3-benzothiazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 97061850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).