N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide

C18H27N3O2S — CID 154834730

IUPACN-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
SMILESCCC1CCc2nc(NC(=O)C3CCCN3C(=O)C(C)C)sc2C1
InChIInChI=1S/C18H27N3O2S/c1-4-12-7-8-13-15(10-12)24-18(19-13)20-16(22)14-6-5-9-21(14)17(23)11(2)3/h11-12,14H,4-10H2,1-3H3,(H,19,20,22)
InChIKeyVTRNEQNPFJJXTI-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.24
Rot. Bonds4

About N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide

N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 154834730) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
PubChem CID154834730
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC NameN-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
SMILESCCC1CCc2nc(NC(=O)C3CCCN3C(=O)C(C)C)sc2C1
InChIInChI=1S/C18H27N3O2S/c1-4-12-7-8-13-15(10-12)24-18(19-13)20-16(22)14-6-5-9-21(14)17(23)11(2)3/h11-12,14H,4-10H2,1-3H3,(H,19,20,22)
InChIKeyVTRNEQNPFJJXTI-UHFFFAOYSA-N
XLogP3.24
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-ethyl-N-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 62942724
(2S)-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-methylsulfonylpropanamide
CID 94112837
(2S)-2-amino-N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 119713639
N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119713660
(2R)-1-(adamantane-1-carbonyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]pyrrolidine-2-carboxamide
CID 39951506
2-amino-N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(oxan-4-yl)acetamide
CID 120786534
N-[(6R)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-morpholin-4-yl-4-oxobutanamide
CID 94666300
2-(aminomethyl)-N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 119713649
N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 55810400
1-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[1-(2-methoxyethyl)piperidin-4-yl]urea
CID 126791727
N-(3-cyanophenyl)-2-[3-[(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
CID 123451481
1-(adamantane-1-carbonyl)-N-(5-ethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidine-2-carboxamide
CID 78772918

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide (CID 154834730) is N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide is CCC1CCc2nc(NC(=O)C3CCCN3C(=O)C(C)C)sc2C1.
What is the InChIKey of N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is VTRNEQNPFJJXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-4-12-7-8-13-15(10-12)24-18(19-13)20-16(22)14-6-5-9-21(14)17(23)11(2)3/h11-12,14H,4-10H2,1-3H3,(H,19,20,22).
What are the key properties of N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 154834730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).