6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one

C23H21ClN4OS — CID 118324034

IUPAC6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one
SMILESO=c1cc(N[C@@H]2CCNC2)c2cc(C(c3ccc(Cl)cc3)c3nccs3)ccc2[nH]1
InChIInChI=1S/C23H21ClN4OS/c24-16-4-1-14(2-5-16)22(23-26-9-10-30-23)15-3-6-19-18(11-15)20(12-21(29)28-19)27-17-7-8-25-13-17/h1-6,9-12,17,22,25H,7-8,13H2,(H2,27,28,29)/t17-,22?/m1/s1
InChIKeyAWOZSFGQDPBIOM-PLEWWHCXSA-N
MW436.97 g/mol
LogP4.59
Rot. Bonds5

About 6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one

6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one (PubChem CID 118324034) has the molecular formula C23H21ClN4OS and a molecular weight of 436.97 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one
PubChem CID118324034
Molecular FormulaC23H21ClN4OS
Molecular Weight436.97 g/mol
Exact Mass436.11
IUPAC Name6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one
SMILESO=c1cc(N[C@@H]2CCNC2)c2cc(C(c3ccc(Cl)cc3)c3nccs3)ccc2[nH]1
InChIInChI=1S/C23H21ClN4OS/c24-16-4-1-14(2-5-16)22(23-26-9-10-30-23)15-3-6-19-18(11-15)20(12-21(29)28-19)27-17-7-8-25-13-17/h1-6,9-12,17,22,25H,7-8,13H2,(H2,27,28,29)/t17-,22?/m1/s1
InChIKeyAWOZSFGQDPBIOM-PLEWWHCXSA-N
XLogP4.59
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one?
The IUPAC name of 6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one (CID 118324034) is 6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one.
What is the SMILES notation for 6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one?
The canonical SMILES for 6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one is O=c1cc(N[C@@H]2CCNC2)c2cc(C(c3ccc(Cl)cc3)c3nccs3)ccc2[nH]1.
What is the InChIKey of 6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one?
The InChIKey is AWOZSFGQDPBIOM-PLEWWHCXSA-N. The full InChI is InChI=1S/C23H21ClN4OS/c24-16-4-1-14(2-5-16)22(23-26-9-10-30-23)15-3-6-19-18(11-15)20(12-21(29)28-19)27-17-7-8-25-13-17/h1-6,9-12,17,22,25H,7-8,13H2,(H2,27,28,29)/t17-,22?/m1/s1.
What are the key properties of 6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one?
6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one has a molecular weight of 436.97 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-4-[[(3R)-pyrrolidin-3-yl]amino]-1H-quinolin-2-one is sourced from PubChem (CID 118324034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).