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

C20H18N4OS — CID 135767703

IUPAC2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCC[C@@H]2c2nc3ccccc3s2)nc2ccccc12
InChIInChI=1S/C20H18N4OS/c25-19-13-6-1-2-7-14(13)21-18(23-19)12-24-11-5-9-16(24)20-22-15-8-3-4-10-17(15)26-20/h1-4,6-8,10,16H,5,9,11-12H2,(H,21,23,25)/t16-/m1/s1
InChIKeyRQSCCALMDSILTG-MRXNPFEDSA-N
MW362.46 g/mol
LogP3.87
Rot. Bonds3

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

2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one (PubChem CID 135767703) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
PubChem CID135767703
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CN2CCC[C@@H]2c2nc3ccccc3s2)nc2ccccc12
InChIInChI=1S/C20H18N4OS/c25-19-13-6-1-2-7-14(13)21-18(23-19)12-24-11-5-9-16(24)20-22-15-8-3-4-10-17(15)26-20/h1-4,6-8,10,16H,5,9,11-12H2,(H,21,23,25)/t16-/m1/s1
InChIKeyRQSCCALMDSILTG-MRXNPFEDSA-N
XLogP3.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.87
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]-8-methyl-3H-quinazolin-4-one
CID 135872855
2-[3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135622289
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-benzylacetamide
CID 9033359
2-[[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135809530
2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-3H-quinazolin-4-one
CID 136899036
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
1-(azepan-1-yl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
CID 8893521
2-[1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]-1,3-benzothiazole
CID 43054216
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylacetamide
CID 9134923
3-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 31475425
3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 31475426
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one (CID 135767703) is 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one is O=c1[nH]c(CN2CCC[C@@H]2c2nc3ccccc3s2)nc2ccccc12.
What is the InChIKey of 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one?
The InChIKey is RQSCCALMDSILTG-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18N4OS/c25-19-13-6-1-2-7-14(13)21-18(23-19)12-24-11-5-9-16(24)20-22-15-8-3-4-10-17(15)26-20/h1-4,6-8,10,16H,5,9,11-12H2,(H,21,23,25)/t16-/m1/s1.
What are the key properties of 2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one?
2-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3H-quinazolin-4-one has a molecular weight of 362.46 g/mol, XLogP of 3.87, 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]-3H-quinazolin-4-one is sourced from PubChem (CID 135767703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).