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

C19H20N4O2S — CID 121250251

IUPACN-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)c1ccccn1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C19H20N4O2S/c20-11-5-3-8-14(22-18(25)15-9-4-6-12-21-15)17(24)19-23-13-7-1-2-10-16(13)26-19/h1-2,4,6-7,9-10,12,14H,3,5,8,11,20H2,(H,22,25)/t14-/m0/s1
InChIKeyWMUIALGAKHSLDJ-AWEZNQCLSA-N
MW368.46 g/mol
LogP2.80
Rot. Bonds8

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

N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide (PubChem CID 121250251) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide
PubChem CID121250251
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC NameN-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)c1ccccn1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C19H20N4O2S/c20-11-5-3-8-14(22-18(25)15-9-4-6-12-21-15)17(24)19-23-13-7-1-2-10-16(13)26-19/h1-2,4,6-7,9-10,12,14H,3,5,8,11,20H2,(H,22,25)/t14-/m0/s1
InChIKeyWMUIALGAKHSLDJ-AWEZNQCLSA-N
XLogP2.80
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide (CID 121250251) is N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide is NCCCC[C@H](NC(=O)c1ccccn1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide?
The InChIKey is WMUIALGAKHSLDJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N4O2S/c20-11-5-3-8-14(22-18(25)15-9-4-6-12-21-15)17(24)19-23-13-7-1-2-10-16(13)26-19/h1-2,4,6-7,9-10,12,14H,3,5,8,11,20H2,(H,22,25)/t14-/m0/s1.
What are the key properties of N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide?
N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]pyridine-2-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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]pyridine-2-carboxamide is sourced from PubChem (CID 121250251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).