2-chloro-N-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methyl]-N-methyl-1,3-benzothiazole-5-carboxamide

C21H24ClN3O2S — CID 133167300

IUPAC2-chloro-N-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methyl]-N-methyl-1,3-benzothiazole-5-carboxamide
SMILESCc1cc(CN(C)C(=O)c2ccc3sc(Cl)nc3c2)c(C)n1CC1CCCO1
InChIInChI=1S/C21H24ClN3O2S/c1-13-9-16(14(2)25(13)12-17-5-4-8-27-17)11-24(3)20(26)15-6-7-19-18(10-15)23-21(22)28-19/h6-7,9-10,17H,4-5,8,11-12H2,1-3H3
InChIKeyTYFPRIZELCHHPU-UHFFFAOYSA-N
MW417.96 g/mol
LogP4.82
Rot. Bonds5

About 2-chloro-N-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methyl]-N-methyl-1,3-benzothiazole-5-carboxamide

2-chloro-N-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methyl]-N-methyl-1,3-benzothiazole-5-carboxamide (PubChem CID 133167300) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is 2-chloro-N-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methyl]-N-methyl-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methyl]-N-methyl-1,3-benzothiazole-5-carboxamide
PubChem CID133167300
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC Name2-chloro-N-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methyl]-N-methyl-1,3-benzothiazole-5-carboxamide
SMILESCc1cc(CN(C)C(=O)c2ccc3sc(Cl)nc3c2)c(C)n1CC1CCCO1
InChIInChI=1S/C21H24ClN3O2S/c1-13-9-16(14(2)25(13)12-17-5-4-8-27-17)11-24(3)20(26)15-6-7-19-18(10-15)23-21(22)28-19/h6-7,9-10,17H,4-5,8,11-12H2,1-3H3
InChIKeyTYFPRIZELCHHPU-UHFFFAOYSA-N
XLogP4.82
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(oxolan-2-ylmethyl)-1,3-benzothiazole-5-carboxamide
CID 133167285
N-methyl-N-[(4-methylphenyl)methyl]-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38046584
2-[4-(4-chlorobenzoyl)phenoxy]-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
CID 5162740
N-methyl-N-(oxolan-2-ylmethyl)-2,1,3-benzoxadiazole-5-carboxamide
CID 25104174
methyl 2-amino-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]propanoate
CID 170884417
2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]acetonitrile
CID 116791254
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 41094711
N,6-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)pyridine-3-carboxamide
CID 45246236
2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 4828639
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 3654647
2-chloro-N-cyclopentyl-1,3-benzothiazole-5-carboxamide
CID 100786731
3-hydroxy-N,4-dimethyl-N-(oxolan-2-ylmethyl)benzamide
CID 61436266

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methyl]-N-methyl-1,3-benzothiazole-5-carboxamide?
The IUPAC name of 2-chloro-N-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methyl]-N-methyl-1,3-benzothiazole-5-carboxamide (CID 133167300) is 2-chloro-N-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methyl]-N-methyl-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for 2-chloro-N-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methyl]-N-methyl-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for 2-chloro-N-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methyl]-N-methyl-1,3-benzothiazole-5-carboxamide is Cc1cc(CN(C)C(=O)c2ccc3sc(Cl)nc3c2)c(C)n1CC1CCCO1.
What is the InChIKey of 2-chloro-N-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methyl]-N-methyl-1,3-benzothiazole-5-carboxamide?
The InChIKey is TYFPRIZELCHHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c1-13-9-16(14(2)25(13)12-17-5-4-8-27-17)11-24(3)20(26)15-6-7-19-18(10-15)23-21(22)28-19/h6-7,9-10,17H,4-5,8,11-12H2,1-3H3.
What are the key properties of 2-chloro-N-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methyl]-N-methyl-1,3-benzothiazole-5-carboxamide?
2-chloro-N-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methyl]-N-methyl-1,3-benzothiazole-5-carboxamide has a molecular weight of 417.96 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]methyl]-N-methyl-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 133167300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).