N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide

C23H19Cl2N3O3S — CID 30702414

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N(C[C@@H]1CCCO1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C23H19Cl2N3O3S/c1-13-19(20(27-31-13)15-7-2-3-8-16(15)24)22(29)28(12-14-6-5-11-30-14)23-26-21-17(25)9-4-10-18(21)32-23/h2-4,7-10,14H,5-6,11-12H2,1H3/t14-/m0/s1
InChIKeySIDDSARYUSBONK-AWEZNQCLSA-N
MW488.40 g/mol
LogP6.39
Rot. Bonds5

About N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide

N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide (PubChem CID 30702414) has the molecular formula C23H19Cl2N3O3S and a molecular weight of 488.40 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide
PubChem CID30702414
Molecular FormulaC23H19Cl2N3O3S
Molecular Weight488.40 g/mol
Exact Mass487.05
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N(C[C@@H]1CCCO1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C23H19Cl2N3O3S/c1-13-19(20(27-31-13)15-7-2-3-8-16(15)24)22(29)28(12-14-6-5-11-30-14)23-26-21-17(25)9-4-10-18(21)32-23/h2-4,7-10,14H,5-6,11-12H2,1H3/t14-/m0/s1
InChIKeySIDDSARYUSBONK-AWEZNQCLSA-N
XLogP6.39
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.40
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-chlorophenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide
CID 30702482
N-(4-chloro-1,3-benzothiazol-2-yl)-3-methyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-5-carboxamide
CID 16879677
N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 43964616
N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide;hydrochloride
CID 121046515
3-(2-chlorophenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-5-methyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-4-carboxamide
CID 43986338
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8702954
(2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-methylsulfonyl-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 124728193
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-thiophen-2-ylacetamide
CID 44919373
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)-3,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyridine-2-carboxamide
CID 26116057
4-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8702981
2,4-dimethyl-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938822

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide (CID 30702414) is N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)N(C[C@@H]1CCCO1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide?
The InChIKey is SIDDSARYUSBONK-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H19Cl2N3O3S/c1-13-19(20(27-31-13)15-7-2-3-8-16(15)24)22(29)28(12-14-6-5-11-30-14)23-26-21-17(25)9-4-10-18(21)32-23/h2-4,7-10,14H,5-6,11-12H2,1H3/t14-/m0/s1.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide has a molecular weight of 488.40 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 30702414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).