(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

C18H23N5O3S — CID 51499345

IUPAC(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
SMILESCOC[C@H](C)N1C[C@@H](C(=O)Nc2nc3c(s2)CCc2c-3cnn2C)CC1=O
InChIInChI=1S/C18H23N5O3S/c1-10(9-26-3)23-8-11(6-15(23)24)17(25)21-18-20-16-12-7-19-22(2)13(12)4-5-14(16)27-18/h7,10-11H,4-6,8-9H2,1-3H3,(H,20,21,25)/t10-,11-/m0/s1
InChIKeyMCDYBOCPPJXADU-QWRGUYRKSA-N
MW389.48 g/mol
LogP1.46
Rot. Bonds5

About (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

(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 (PubChem CID 51499345) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51499345
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Name(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
SMILESCOC[C@H](C)N1C[C@@H](C(=O)Nc2nc3c(s2)CCc2c-3cnn2C)CC1=O
InChIInChI=1S/C18H23N5O3S/c1-10(9-26-3)23-8-11(6-15(23)24)17(25)21-18-20-16-12-7-19-22(2)13(12)4-5-14(16)27-18/h7,10-11H,4-6,8-9H2,1-3H3,(H,20,21,25)/t10-,11-/m0/s1
InChIKeyMCDYBOCPPJXADU-QWRGUYRKSA-N
XLogP1.46
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[C@H](C)N1C[C@@H](C(=O)Nc2nc3c(s2)CCc2c-3cnn2C)CC1=O.
What is the InChIKey of (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?
The InChIKey is MCDYBOCPPJXADU-QWRGUYRKSA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-10(9-26-3)23-8-11(6-15(23)24)17(25)21-18-20-16-12-7-19-22(2)13(12)4-5-14(16)27-18/h7,10-11H,4-6,8-9H2,1-3H3,(H,20,21,25)/t10-,11-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 389.48 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51499345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).