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

C23H22Cl2N4O2S — CID 43964616

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N(CCCN(C)C)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C23H22Cl2N4O2S/c1-14-19(20(27-31-14)15-8-4-5-9-16(15)24)22(30)29(13-7-12-28(2)3)23-26-21-17(25)10-6-11-18(21)32-23/h4-6,8-11H,7,12-13H2,1-3H3
InChIKeyIKVOMIVKVBSIPF-UHFFFAOYSA-N
MW489.43 g/mol
LogP6.17
Rot. Bonds7

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

N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 43964616) has the molecular formula C23H22Cl2N4O2S and a molecular weight of 489.43 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID43964616
Molecular FormulaC23H22Cl2N4O2S
Molecular Weight489.43 g/mol
Exact Mass488.08
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N(CCCN(C)C)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C23H22Cl2N4O2S/c1-14-19(20(27-31-14)15-8-4-5-9-16(15)24)22(30)29(13-7-12-28(2)3)23-26-21-17(25)10-6-11-18(21)32-23/h4-6,8-11H,7,12-13H2,1-3H3
InChIKeyIKVOMIVKVBSIPF-UHFFFAOYSA-N
XLogP6.17
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.43
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-methyl-1,2-oxazole-3-carboxamide;hydrochloride
CID 16847905
4-benzyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43963928
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]naphthalene-1-carboxamide;hydrochloride
CID 44930542
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-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenylacetamide
CID 7512489
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dinitrobenzamide
CID 41347706
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]furan-2-carboxamide;hydrochloride
CID 16808818
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfanylbenzamide
CID 7580318
5-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]furan-2-carboxamide
CID 43964602
methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate;hydrochloride
CID 16808825

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 43964616) is N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)N(CCCN(C)C)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is IKVOMIVKVBSIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O2S/c1-14-19(20(27-31-14)15-8-4-5-9-16(15)24)22(30)29(13-7-12-28(2)3)23-26-21-17(25)10-6-11-18(21)32-23/h4-6,8-11H,7,12-13H2,1-3H3.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-methyl-1,2-oxazole-4-carboxamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 489.43 g/mol, XLogP of 6.17, 7 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)-N-[3-(dimethylamino)propyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 43964616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).