N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide

C22H19N3O2S2 — CID 51923609

IUPACN-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESO=C(c1csc(-c2ccccc2)n1)N(C[C@H]1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C22H19N3O2S2/c26-21(18-14-28-20(23-18)15-7-2-1-3-8-15)25(13-16-9-6-12-27-16)22-24-17-10-4-5-11-19(17)29-22/h1-5,7-8,10-11,14,16H,6,9,12-13H2/t16-/m1/s1
InChIKeyCNRCCMJINSGZKS-MRXNPFEDSA-N
MW421.55 g/mol
LogP5.25
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide

N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 51923609) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide
PubChem CID51923609
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESO=C(c1csc(-c2ccccc2)n1)N(C[C@H]1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C22H19N3O2S2/c26-21(18-14-28-20(23-18)15-7-2-1-3-8-15)25(13-16-9-6-12-27-16)22-24-17-10-4-5-11-19(17)29-22/h1-5,7-8,10-11,14,16H,6,9,12-13H2/t16-/m1/s1
InChIKeyCNRCCMJINSGZKS-MRXNPFEDSA-N
XLogP5.25
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 26115916
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)-4-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 47061565
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 46823516
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-3-phenylmethoxypropanamide
CID 60546138
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)quinoline-5-carboxamide
CID 55487046
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)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide
CID 26116057
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)-5-bromo-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 35770337
ethyl 6-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)carbamoyl]-2-methylpyridine-3-carboxylate
CID 55600379

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide (CID 51923609) is N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide is O=C(c1csc(-c2ccccc2)n1)N(C[C@H]1CCCO1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is CNRCCMJINSGZKS-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c26-21(18-14-28-20(23-18)15-7-2-1-3-8-15)25(13-16-9-6-12-27-16)22-24-17-10-4-5-11-19(17)29-22/h1-5,7-8,10-11,14,16H,6,9,12-13H2/t16-/m1/s1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide?
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]-2-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 51923609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).