N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide;hydrochloride

C25H25Cl3N4O3S — CID 121046515

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide;hydrochloride
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1.Cl
InChIInChI=1S/C25H24Cl2N4O3S.ClH/c1-16-21(22(29-34-16)17-6-2-3-7-18(17)26)24(32)31(11-5-10-30-12-14-33-15-13-30)25-28-23-19(27)8-4-9-20(23)35-25;/h2-4,6-9H,5,10-15H2,1H3;1H
InChIKeyJNGPEOQGVOLRPG-UHFFFAOYSA-N
MW567.93 g/mol
LogP6.36
Rot. Bonds7

About N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide;hydrochloride

N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide;hydrochloride (PubChem CID 121046515) has the molecular formula C25H25Cl3N4O3S and a molecular weight of 567.93 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide;hydrochloride
PubChem CID121046515
Molecular FormulaC25H25Cl3N4O3S
Molecular Weight567.93 g/mol
Exact Mass566.07
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide;hydrochloride
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1.Cl
InChIInChI=1S/C25H24Cl2N4O3S.ClH/c1-16-21(22(29-34-16)17-6-2-3-7-18(17)26)24(32)31(11-5-10-30-12-14-33-15-13-30)25-28-23-19(27)8-4-9-20(23)35-25;/h2-4,6-9H,5,10-15H2,1H3;1H
InChIKeyJNGPEOQGVOLRPG-UHFFFAOYSA-N
XLogP6.36
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.93
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-5-carboxamide
CID 30851392
3-(2-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-methyl-N-(2-morpholin-4-ylethyl)-1,2-oxazole-4-carboxamide
CID 43997367
N-(4-chloro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934742
4-tert-butyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998694
2-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069473
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44899617
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)-4-cyano-N-(3-morpholin-4-ylpropyl)benzamide
CID 29069502
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936960
4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934696
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-1,3-benzothiazole-6-carboxamide;hydrochloride
CID 44934758

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide;hydrochloride?
The IUPAC name of 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) is N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide;hydrochloride is Cc1onc(-c2ccccc2Cl)c1C(=O)N(CCCN1CCOCC1)c1nc2c(Cl)cccc2s1.Cl.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide;hydrochloride?
The InChIKey is JNGPEOQGVOLRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O3S.ClH/c1-16-21(22(29-34-16)17-6-2-3-7-18(17)26)24(32)31(11-5-10-30-12-14-33-15-13-30)25-28-23-19(27)8-4-9-20(23)35-25;/h2-4,6-9H,5,10-15H2,1H3;1H.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide;hydrochloride?
N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide;hydrochloride has a molecular weight of 567.93 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-(3-morpholin-4-ylpropyl)-1,2-oxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 121046515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).