N-(1,3-benzothiazol-2-yl)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide

C18H15Cl2N3O2S — CID 26116057

IUPACN-(1,3-benzothiazol-2-yl)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide
SMILESO=C(c1nc(Cl)ccc1Cl)N(C[C@@H]1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C18H15Cl2N3O2S/c19-12-7-8-15(20)22-16(12)17(24)23(10-11-4-3-9-25-11)18-21-13-5-1-2-6-14(13)26-18/h1-2,5-8,11H,3-4,9-10H2/t11-/m0/s1
InChIKeyJMDKODPPSOREDF-NSHDSACASA-N
MW408.31 g/mol
LogP4.82
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide

N-(1,3-benzothiazol-2-yl)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide (PubChem CID 26116057) has the molecular formula C18H15Cl2N3O2S and a molecular weight of 408.31 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide
PubChem CID26116057
Molecular FormulaC18H15Cl2N3O2S
Molecular Weight408.31 g/mol
Exact Mass407.03
IUPAC NameN-(1,3-benzothiazol-2-yl)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide
SMILESO=C(c1nc(Cl)ccc1Cl)N(C[C@@H]1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C18H15Cl2N3O2S/c19-12-7-8-15(20)22-16(12)17(24)23(10-11-4-3-9-25-11)18-21-13-5-1-2-6-14(13)26-18/h1-2,5-8,11H,3-4,9-10H2/t11-/m0/s1
InChIKeyJMDKODPPSOREDF-NSHDSACASA-N
XLogP4.82
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(2-chlorophenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4813469
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 26115916
N-(1,3-benzothiazol-2-yl)-2-(4-chloro-3-methylphenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4016010
N-(1,3-benzothiazol-2-yl)-4-(difluoromethoxy)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7830890
N-(1,3-benzothiazol-2-yl)-6-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 31111341
N-(1,3-benzothiazol-2-yl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 42589892
N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2522203
N-(1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8023198
N-(1,3-benzothiazol-2-yl)-4-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 47061565
N-(1,3-benzothiazol-2-yl)-5-bromo-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 35770337
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 51923609
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)quinoline-5-carboxamide
CID 55487046

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide (CID 26116057) is N-(1,3-benzothiazol-2-yl)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide is O=C(c1nc(Cl)ccc1Cl)N(C[C@@H]1CCCO1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide?
The InChIKey is JMDKODPPSOREDF-NSHDSACASA-N. The full InChI is InChI=1S/C18H15Cl2N3O2S/c19-12-7-8-15(20)22-16(12)17(24)23(10-11-4-3-9-25-11)18-21-13-5-1-2-6-14(13)26-18/h1-2,5-8,11H,3-4,9-10H2/t11-/m0/s1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide?
N-(1,3-benzothiazol-2-yl)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide has a molecular weight of 408.31 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 26116057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).