N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide

C24H29N3O2S2 — CID 29073460

IUPACN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
SMILESCc1ccc2sc(N(CCCN3CCOCC3)C(=O)CSc3ccccc3)nc2c1C
InChIInChI=1S/C24H29N3O2S2/c1-18-9-10-21-23(19(18)2)25-24(31-21)27(12-6-11-26-13-15-29-16-14-26)22(28)17-30-20-7-4-3-5-8-20/h3-5,7-10H,6,11-17H2,1-2H3
InChIKeyLWPCNJQTPXZWPB-UHFFFAOYSA-N
MW455.65 g/mol
LogP4.76
Rot. Bonds8

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide (PubChem CID 29073460) has the molecular formula C24H29N3O2S2 and a molecular weight of 455.65 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
PubChem CID29073460
Molecular FormulaC24H29N3O2S2
Molecular Weight455.65 g/mol
Exact Mass455.17
IUPAC NameN-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
SMILESCc1ccc2sc(N(CCCN3CCOCC3)C(=O)CSc3ccccc3)nc2c1C
InChIInChI=1S/C24H29N3O2S2/c1-18-9-10-21-23(19(18)2)25-24(31-21)27(12-6-11-26-13-15-29-16-14-26)22(28)17-30-20-7-4-3-5-8-20/h3-5,7-10H,6,11-17H2,1-2H3
InChIKeyLWPCNJQTPXZWPB-UHFFFAOYSA-N
XLogP4.76
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.65
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide;hydrochloride
CID 44937073
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
CID 29069650
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide
CID 29073122
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44937074
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide
CID 29138386
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide;hydrochloride
CID 18583395
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 29159881
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide
CID 7622932
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 30715487
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide
CID 7622294
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 29073924
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138694

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide?
The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide (CID 29073460) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide is Cc1ccc2sc(N(CCCN3CCOCC3)C(=O)CSc3ccccc3)nc2c1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide?
The InChIKey is LWPCNJQTPXZWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S2/c1-18-9-10-21-23(19(18)2)25-24(31-21)27(12-6-11-26-13-15-29-16-14-26)22(28)17-30-20-7-4-3-5-8-20/h3-5,7-10H,6,11-17H2,1-2H3.
What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide?
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide has a molecular weight of 455.65 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-phenylsulfanylacetamide is sourced from PubChem (CID 29073460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).