8-chloro-7-[(4-methylmorpholin-3-yl)methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one

C21H25ClN4O3S — CID 129195129

IUPAC8-chloro-7-[(4-methylmorpholin-3-yl)methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one
SMILESCC(C)Nc1nc(-c2cc(=O)c3ccc(OCC4COCCN4C)c(Cl)c3[nH]2)cs1
InChIInChI=1S/C21H25ClN4O3S/c1-12(2)23-21-25-16(11-30-21)15-8-17(27)14-4-5-18(19(22)20(14)24-15)29-10-13-9-28-7-6-26(13)3/h4-5,8,11-13H,6-7,9-10H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyIVUXAJHHMQQGSO-UHFFFAOYSA-N
MW448.98 g/mol
LogP3.83
Rot. Bonds6

About 8-chloro-7-[(4-methylmorpholin-3-yl)methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one

8-chloro-7-[(4-methylmorpholin-3-yl)methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one (PubChem CID 129195129) has the molecular formula C21H25ClN4O3S and a molecular weight of 448.98 g/mol. Its IUPAC name is 8-chloro-7-[(4-methylmorpholin-3-yl)methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one.

Molecular Properties

Compound Name8-chloro-7-[(4-methylmorpholin-3-yl)methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one
PubChem CID129195129
Molecular FormulaC21H25ClN4O3S
Molecular Weight448.98 g/mol
Exact Mass448.13
IUPAC Name8-chloro-7-[(4-methylmorpholin-3-yl)methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one
SMILESCC(C)Nc1nc(-c2cc(=O)c3ccc(OCC4COCCN4C)c(Cl)c3[nH]2)cs1
InChIInChI=1S/C21H25ClN4O3S/c1-12(2)23-21-25-16(11-30-21)15-8-17(27)14-4-5-18(19(22)20(14)24-15)29-10-13-9-28-7-6-26(13)3/h4-5,8,11-13H,6-7,9-10H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyIVUXAJHHMQQGSO-UHFFFAOYSA-N
XLogP3.83
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[(4-methylmorpholin-3-yl)methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?
The IUPAC name of 8-chloro-7-[(4-methylmorpholin-3-yl)methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one (CID 129195129) is 8-chloro-7-[(4-methylmorpholin-3-yl)methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one.
What is the SMILES notation for 8-chloro-7-[(4-methylmorpholin-3-yl)methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?
The canonical SMILES for 8-chloro-7-[(4-methylmorpholin-3-yl)methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one is CC(C)Nc1nc(-c2cc(=O)c3ccc(OCC4COCCN4C)c(Cl)c3[nH]2)cs1.
What is the InChIKey of 8-chloro-7-[(4-methylmorpholin-3-yl)methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?
The InChIKey is IVUXAJHHMQQGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3S/c1-12(2)23-21-25-16(11-30-21)15-8-17(27)14-4-5-18(19(22)20(14)24-15)29-10-13-9-28-7-6-26(13)3/h4-5,8,11-13H,6-7,9-10H2,1-3H3,(H,23,25)(H,24,27).
What are the key properties of 8-chloro-7-[(4-methylmorpholin-3-yl)methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?
8-chloro-7-[(4-methylmorpholin-3-yl)methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one has a molecular weight of 448.98 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[(4-methylmorpholin-3-yl)methoxy]-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one is sourced from PubChem (CID 129195129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).