6-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

C24H22N4O2S — CID 26661700

IUPAC6-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESO=C(c1ccc2c(=O)n3c(nc2c1)CCC3)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C24H22N4O2S/c29-23(15-9-10-17-19(13-15)25-21-8-4-12-28(21)24(17)30)27-11-3-5-16(14-27)22-26-18-6-1-2-7-20(18)31-22/h1-2,6-7,9-10,13,16H,3-5,8,11-12,14H2/t16-/m0/s1
InChIKeyXBEOCROQNFXJRE-INIZCTEOSA-N
MW430.53 g/mol
LogP3.97
Rot. Bonds2

About 6-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

6-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (PubChem CID 26661700) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 6-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name6-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
PubChem CID26661700
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name6-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESO=C(c1ccc2c(=O)n3c(nc2c1)CCC3)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C24H22N4O2S/c29-23(15-9-10-17-19(13-15)25-21-8-4-12-28(21)24(17)30)27-11-3-5-16(14-27)22-26-18-6-1-2-7-20(18)31-22/h1-2,6-7,9-10,13,16H,3-5,8,11-12,14H2/t16-/m0/s1
InChIKeyXBEOCROQNFXJRE-INIZCTEOSA-N
XLogP3.97
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9235019
(3S)-1-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carbonyl)piperidine-3-carboxylic acid
CID 120514015
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 16857587
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 26755514
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43010643
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 16857612
3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 2099778
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796625
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8796628
N-(1,3-benzothiazol-2-yl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 8928103
[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenyl]urea
CID 9223949
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone
CID 9150545

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of 6-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (CID 26661700) is 6-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for 6-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for 6-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is O=C(c1ccc2c(=O)n3c(nc2c1)CCC3)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 6-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is XBEOCROQNFXJRE-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22N4O2S/c29-23(15-9-10-17-19(13-15)25-21-8-4-12-28(21)24(17)30)27-11-3-5-16(14-27)22-26-18-6-1-2-7-20(18)31-22/h1-2,6-7,9-10,13,16H,3-5,8,11-12,14H2/t16-/m0/s1.
What are the key properties of 6-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
6-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 430.53 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 26661700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).