2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-8-methyl-3H-quinazolin-4-one

C21H20N4OS — CID 135872855

IUPAC2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CN3CCC[C@@H]3c3nc4ccccc4s3)nc12
InChIInChI=1S/C21H20N4OS/c1-13-6-4-7-14-19(13)23-18(24-20(14)26)12-25-11-5-9-16(25)21-22-15-8-2-3-10-17(15)27-21/h2-4,6-8,10,16H,5,9,11-12H2,1H3,(H,23,24,26)/t16-/m1/s1
InChIKeyKHRSHVGHKSUFPG-MRXNPFEDSA-N
MW376.49 g/mol
LogP4.18
Rot. Bonds3

About 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-8-methyl-3H-quinazolin-4-one

2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-8-methyl-3H-quinazolin-4-one (PubChem CID 135872855) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-8-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-8-methyl-3H-quinazolin-4-one
PubChem CID135872855
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-8-methyl-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(CN3CCC[C@@H]3c3nc4ccccc4s3)nc12
InChIInChI=1S/C21H20N4OS/c1-13-6-4-7-14-19(13)23-18(24-20(14)26)12-25-11-5-9-16(25)21-22-15-8-2-3-10-17(15)27-21/h2-4,6-8,10,16H,5,9,11-12H2,1H3,(H,23,24,26)/t16-/m1/s1
InChIKeyKHRSHVGHKSUFPG-MRXNPFEDSA-N
XLogP4.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 135767703
2-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 9032769
2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 8709358
2-[1-[(4-methylthiadiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole
CID 91833919
2-[(2S)-1-(quinolin-8-ylmethyl)pyrrolidin-2-yl]-1,3-benzothiazole
CID 51485104
2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-ethyl-1,3,4-oxadiazole
CID 95721054
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 4824746
7-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 9209147
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-benzylacetamide
CID 9033359
2-[[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 55625854
4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 84909068

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-8-methyl-3H-quinazolin-4-one?
The IUPAC name of 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-8-methyl-3H-quinazolin-4-one (CID 135872855) is 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-8-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-8-methyl-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-8-methyl-3H-quinazolin-4-one is Cc1cccc2c(=O)[nH]c(CN3CCC[C@@H]3c3nc4ccccc4s3)nc12.
What is the InChIKey of 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-8-methyl-3H-quinazolin-4-one?
The InChIKey is KHRSHVGHKSUFPG-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-13-6-4-7-14-19(13)23-18(24-20(14)26)12-25-11-5-9-16(25)21-22-15-8-2-3-10-17(15)27-21/h2-4,6-8,10,16H,5,9,11-12H2,1H3,(H,23,24,26)/t16-/m1/s1.
What are the key properties of 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-8-methyl-3H-quinazolin-4-one?
2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-8-methyl-3H-quinazolin-4-one has a molecular weight of 376.49 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-8-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 135872855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).