4-(azetidin-3-ylmethylamino)-6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-1H-quinolin-2-one

C23H21ClN4OS — CID 118324109

IUPAC4-(azetidin-3-ylmethylamino)-6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-1H-quinolin-2-one
SMILESO=c1cc(NCC2CNC2)c2cc(C(c3ccc(Cl)cc3)c3nccs3)ccc2[nH]1
InChIInChI=1S/C23H21ClN4OS/c24-17-4-1-15(2-5-17)22(23-26-7-8-30-23)16-3-6-19-18(9-16)20(10-21(29)28-19)27-13-14-11-25-12-14/h1-10,14,22,25H,11-13H2,(H2,27,28,29)
InChIKeyCHSZRVYDDNLAMF-UHFFFAOYSA-N
MW436.97 g/mol
LogP4.45
Rot. Bonds6

About 4-(azetidin-3-ylmethylamino)-6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-1H-quinolin-2-one

4-(azetidin-3-ylmethylamino)-6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-1H-quinolin-2-one (PubChem CID 118324109) has the molecular formula C23H21ClN4OS and a molecular weight of 436.97 g/mol. Its IUPAC name is 4-(azetidin-3-ylmethylamino)-6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(azetidin-3-ylmethylamino)-6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-1H-quinolin-2-one
PubChem CID118324109
Molecular FormulaC23H21ClN4OS
Molecular Weight436.97 g/mol
Exact Mass436.11
IUPAC Name4-(azetidin-3-ylmethylamino)-6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-1H-quinolin-2-one
SMILESO=c1cc(NCC2CNC2)c2cc(C(c3ccc(Cl)cc3)c3nccs3)ccc2[nH]1
InChIInChI=1S/C23H21ClN4OS/c24-17-4-1-15(2-5-17)22(23-26-7-8-30-23)16-3-6-19-18(9-16)20(10-21(29)28-19)27-13-14-11-25-12-14/h1-10,14,22,25H,11-13H2,(H2,27,28,29)
InChIKeyCHSZRVYDDNLAMF-UHFFFAOYSA-N
XLogP4.45
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-ylmethylamino)-6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-1H-quinolin-2-one?
The IUPAC name of 4-(azetidin-3-ylmethylamino)-6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-1H-quinolin-2-one (CID 118324109) is 4-(azetidin-3-ylmethylamino)-6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-(azetidin-3-ylmethylamino)-6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-1H-quinolin-2-one?
The canonical SMILES for 4-(azetidin-3-ylmethylamino)-6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-1H-quinolin-2-one is O=c1cc(NCC2CNC2)c2cc(C(c3ccc(Cl)cc3)c3nccs3)ccc2[nH]1.
What is the InChIKey of 4-(azetidin-3-ylmethylamino)-6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-1H-quinolin-2-one?
The InChIKey is CHSZRVYDDNLAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4OS/c24-17-4-1-15(2-5-17)22(23-26-7-8-30-23)16-3-6-19-18(9-16)20(10-21(29)28-19)27-13-14-11-25-12-14/h1-10,14,22,25H,11-13H2,(H2,27,28,29).
What are the key properties of 4-(azetidin-3-ylmethylamino)-6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-1H-quinolin-2-one?
4-(azetidin-3-ylmethylamino)-6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-1H-quinolin-2-one has a molecular weight of 436.97 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-ylmethylamino)-6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 118324109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).