N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)oxolane-2-carboxamide

C20H22ClN3O2S — CID 167676442

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)oxolane-2-carboxamide
SMILESCc1cc(Cl)cc2sc(N(CCCn3cccc3)C(=O)C3CCCO3)nc12
InChIInChI=1S/C20H22ClN3O2S/c1-14-12-15(21)13-17-18(14)22-20(27-17)24(19(25)16-6-4-11-26-16)10-5-9-23-7-2-3-8-23/h2-3,7-8,12-13,16H,4-6,9-11H2,1H3
InChIKeyPCLZNGYWDFVWRB-UHFFFAOYSA-N
MW403.94 g/mol
LogP4.66
Rot. Bonds6

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)oxolane-2-carboxamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)oxolane-2-carboxamide (PubChem CID 167676442) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)oxolane-2-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)oxolane-2-carboxamide
PubChem CID167676442
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)oxolane-2-carboxamide
SMILESCc1cc(Cl)cc2sc(N(CCCn3cccc3)C(=O)C3CCCO3)nc12
InChIInChI=1S/C20H22ClN3O2S/c1-14-12-15(21)13-17-18(14)22-20(27-17)24(19(25)16-6-4-11-26-16)10-5-9-23-7-2-3-8-23/h2-3,7-8,12-13,16H,4-6,9-11H2,1H3
InChIKeyPCLZNGYWDFVWRB-UHFFFAOYSA-N
XLogP4.66
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)benzamide
CID 167689010
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)furan-3-carboxamide
CID 167540387
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-methyl-N-(3-pyrrol-1-ylpropyl)cyclopropane-1-carboxamide
CID 167605494
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)cyclohexanecarboxamide
CID 43963226
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 43990106
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(cyclopentylmethyl)cyclobutanecarboxamide
CID 167636148
3-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44932557
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-4-phenylbenzamide;hydrochloride
CID 44910024
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43963160
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 44919431
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 44929237
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)cyclopentane-1-carboxamide;hydrochloride
CID 121055289

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)oxolane-2-carboxamide?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)oxolane-2-carboxamide (CID 167676442) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)oxolane-2-carboxamide.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)oxolane-2-carboxamide?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)oxolane-2-carboxamide is Cc1cc(Cl)cc2sc(N(CCCn3cccc3)C(=O)C3CCCO3)nc12.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)oxolane-2-carboxamide?
The InChIKey is PCLZNGYWDFVWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-14-12-15(21)13-17-18(14)22-20(27-17)24(19(25)16-6-4-11-26-16)10-5-9-23-7-2-3-8-23/h2-3,7-8,12-13,16H,4-6,9-11H2,1H3.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)oxolane-2-carboxamide?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)oxolane-2-carboxamide has a molecular weight of 403.94 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-pyrrol-1-ylpropyl)oxolane-2-carboxamide is sourced from PubChem (CID 167676442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).