N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-2-carboxamide

C17H18N4O2S2 — CID 121250183

IUPACN-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-2-carboxamide
SMILESNCCCC[C@H](NC(=O)c1nccs1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C17H18N4O2S2/c18-8-4-3-6-12(20-15(23)17-19-9-10-24-17)14(22)16-21-11-5-1-2-7-13(11)25-16/h1-2,5,7,9-10,12H,3-4,6,8,18H2,(H,20,23)/t12-/m0/s1
InChIKeyFISBAJHKMFVBLD-LBPRGKRZSA-N
MW374.49 g/mol
LogP2.86
Rot. Bonds8

About N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-2-carboxamide

N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-2-carboxamide (PubChem CID 121250183) has the molecular formula C17H18N4O2S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-2-carboxamide
PubChem CID121250183
Molecular FormulaC17H18N4O2S2
Molecular Weight374.49 g/mol
Exact Mass374.09
IUPAC NameN-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-2-carboxamide
SMILESNCCCC[C@H](NC(=O)c1nccs1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C17H18N4O2S2/c18-8-4-3-6-12(20-15(23)17-19-9-10-24-17)14(22)16-21-11-5-1-2-7-13(11)25-16/h1-2,5,7,9-10,12H,3-4,6,8,18H2,(H,20,23)/t12-/m0/s1
InChIKeyFISBAJHKMFVBLD-LBPRGKRZSA-N
XLogP2.86
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 9850077
Rwj-50353
CID 9872263
inhibitor 1 [Colombo et al., 2012]
CID 70689167
Rwj-51084
CID 5289320
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
CID 23646582
2-Ketobenzothiazole 23
CID 3348131
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-acetylpyrrolidine-2-carboxamide
CID 9824011
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 23646592
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646579
H-Gln-Ala-Arg-benzothiazol-2-yl
CID 70682854
Ac-Lys(1)-Arg-Glu(1)-Arg-benzothiazol-2-yl
CID 155436533
Ac-Asp(1)-Met-Lys(1)-Arg-benzothiazol-2-yl
CID 155436551

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-2-carboxamide (CID 121250183) is N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-2-carboxamide is NCCCC[C@H](NC(=O)c1nccs1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-2-carboxamide?
The InChIKey is FISBAJHKMFVBLD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N4O2S2/c18-8-4-3-6-12(20-15(23)17-19-9-10-24-17)14(22)16-21-11-5-1-2-7-13(11)25-16/h1-2,5,7,9-10,12H,3-4,6,8,18H2,(H,20,23)/t12-/m0/s1.
What are the key properties of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-2-carboxamide?
N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-2-carboxamide has a molecular weight of 374.49 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 121250183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).