N-[(3S)-4,4-diethyl-2-oxopyrrolidin-3-yl]-1,2-benzothiazole-3-carboxamide

C16H19N3O2S — CID 164637801

IUPACN-[(3S)-4,4-diethyl-2-oxopyrrolidin-3-yl]-1,2-benzothiazole-3-carboxamide
SMILESCCC1(CC)CNC(=O)[C@H]1NC(=O)c1nsc2ccccc12
InChIInChI=1S/C16H19N3O2S/c1-3-16(4-2)9-17-15(21)13(16)18-14(20)12-10-7-5-6-8-11(10)22-19-12/h5-8,13H,3-4,9H2,1-2H3,(H,17,21)(H,18,20)/t13-/m1/s1
InChIKeyAYXSWVSJLYIAJQ-CYBMUJFWSA-N
MW317.41 g/mol
LogP2.33
Rot. Bonds4

About N-[(3S)-4,4-diethyl-2-oxopyrrolidin-3-yl]-1,2-benzothiazole-3-carboxamide

N-[(3S)-4,4-diethyl-2-oxopyrrolidin-3-yl]-1,2-benzothiazole-3-carboxamide (PubChem CID 164637801) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-[(3S)-4,4-diethyl-2-oxopyrrolidin-3-yl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-4,4-diethyl-2-oxopyrrolidin-3-yl]-1,2-benzothiazole-3-carboxamide
PubChem CID164637801
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC NameN-[(3S)-4,4-diethyl-2-oxopyrrolidin-3-yl]-1,2-benzothiazole-3-carboxamide
SMILESCCC1(CC)CNC(=O)[C@H]1NC(=O)c1nsc2ccccc12
InChIInChI=1S/C16H19N3O2S/c1-3-16(4-2)9-17-15(21)13(16)18-14(20)12-10-7-5-6-8-11(10)22-19-12/h5-8,13H,3-4,9H2,1-2H3,(H,17,21)(H,18,20)/t13-/m1/s1
InChIKeyAYXSWVSJLYIAJQ-CYBMUJFWSA-N
XLogP2.33
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]-1,2-benzothiazole-3-carboxamide
CID 167983007
N-[(3S)-4,4-diethyl-2-oxopyrrolidin-3-yl]-1-methyl-3-pyridin-4-ylpyrazole-5-carboxamide
CID 164639066
N-[2-[(1,1-dioxothiolan-3-yl)carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide
CID 53008932
N-[3-(2-methylphenyl)-1-oxo-2,3-dihydropyrrolo[3,4-c]pyridin-4-yl]-1,2-benzothiazole-3-carboxamide
CID 166822286
N-[2-[(2-ethoxyphenyl)methylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide
CID 53091505
N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide
CID 11742358
2-(1,2-benzothiazol-3-yl)-N-[4-(2,5-dioxopyrrolidin-1-yl)cyclohexyl]acetamide
CID 167954868
1,2-benzothiazol-3-yl(piperidin-1-yl)methanone
CID 6625272
N-[3-(3-ethoxypropylcarbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide
CID 53030354
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-methylpyridine-2-carboxamide
CID 11856359
4-(1,2-benzothiazole-3-carbonyl)-N-(3-ethoxypropyl)piperazine-1-carboxamide
CID 46358838
ethyl 2-[[4-(1,2-benzothiazole-3-carbonyl)piperazine-1-carbonyl]amino]acetate
CID 46358834

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4,4-diethyl-2-oxopyrrolidin-3-yl]-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[(3S)-4,4-diethyl-2-oxopyrrolidin-3-yl]-1,2-benzothiazole-3-carboxamide (CID 164637801) is N-[(3S)-4,4-diethyl-2-oxopyrrolidin-3-yl]-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-4,4-diethyl-2-oxopyrrolidin-3-yl]-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[(3S)-4,4-diethyl-2-oxopyrrolidin-3-yl]-1,2-benzothiazole-3-carboxamide is CCC1(CC)CNC(=O)[C@H]1NC(=O)c1nsc2ccccc12.
What is the InChIKey of N-[(3S)-4,4-diethyl-2-oxopyrrolidin-3-yl]-1,2-benzothiazole-3-carboxamide?
The InChIKey is AYXSWVSJLYIAJQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-3-16(4-2)9-17-15(21)13(16)18-14(20)12-10-7-5-6-8-11(10)22-19-12/h5-8,13H,3-4,9H2,1-2H3,(H,17,21)(H,18,20)/t13-/m1/s1.
What are the key properties of N-[(3S)-4,4-diethyl-2-oxopyrrolidin-3-yl]-1,2-benzothiazole-3-carboxamide?
N-[(3S)-4,4-diethyl-2-oxopyrrolidin-3-yl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 317.41 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4,4-diethyl-2-oxopyrrolidin-3-yl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 164637801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).