(3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide

C16H23N3O3S — CID 9365397

IUPAC(3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCOC[C@H](C)N1C[C@H](C(=O)Nc2nc3c(s2)CCCC3)CC1=O
InChIInChI=1S/C16H23N3O3S/c1-10(9-22-2)19-8-11(7-14(19)20)15(21)18-16-17-12-5-3-4-6-13(12)23-16/h10-11H,3-9H2,1-2H3,(H,17,18,21)/t10-,11+/m0/s1
InChIKeyZBPQXPYKINDJNC-WDEREUQCSA-N
MW337.45 g/mol
LogP1.84
Rot. Bonds5

About (3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide

(3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 9365397) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is (3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID9365397
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Name(3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
SMILESCOC[C@H](C)N1C[C@H](C(=O)Nc2nc3c(s2)CCCC3)CC1=O
InChIInChI=1S/C16H23N3O3S/c1-10(9-22-2)19-8-11(7-14(19)20)15(21)18-16-17-12-5-3-4-6-13(12)23-16/h10-11H,3-9H2,1-2H3,(H,17,18,21)/t10-,11+/m0/s1
InChIKeyZBPQXPYKINDJNC-WDEREUQCSA-N
XLogP1.84
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9373330
(3R)-N-(1,3-benzothiazol-2-yl)-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9364843
(3S)-N-(1,3-benzothiazol-2-yl)-1-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9364846
(3S)-1-[(2S)-1-methoxypropan-2-yl]-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 51499345
(3S)-1-[(2R)-1-methoxypropan-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 9365356
(3S)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-[5-[(2S)-pentan-2-yl]-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
CID 7438469
(3S)-1-[(2R)-1-methoxypropan-2-yl]-5-oxo-N-(1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 9365269
1-butyl-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 17082637
(3S)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9373758
(3S)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-(5-pentyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 9373414
(3R)-N-[5-[(2R)-butan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]-1-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 7438470
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(1-methoxypropan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 6471374

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide (CID 9365397) is (3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide is COC[C@H](C)N1C[C@H](C(=O)Nc2nc3c(s2)CCCC3)CC1=O.
What is the InChIKey of (3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is ZBPQXPYKINDJNC-WDEREUQCSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-10(9-22-2)19-8-11(7-14(19)20)15(21)18-16-17-12-5-3-4-6-13(12)23-16/h10-11H,3-9H2,1-2H3,(H,17,18,21)/t10-,11+/m0/s1.
What are the key properties of (3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide?
(3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 337.45 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 9365397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).