N-[3-[[6-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]phenyl]methanesulfonamide

C24H26N6O4S2 — CID 59325521

IUPACN-[3-[[6-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(Nc2ncc3cc(-c4nc(CO)cs4)c(OC4CCNCC4)cc3n2)c1
InChIInChI=1S/C24H26N6O4S2/c1-36(32,33)30-17-4-2-3-16(10-17)28-24-26-12-15-9-20(23-27-18(13-31)14-35-23)22(11-21(15)29-24)34-19-5-7-25-8-6-19/h2-4,9-12,14,19,25,30-31H,5-8,13H2,1H3,(H,26,28,29)
InChIKeyYOKKBBYFICCWNZ-UHFFFAOYSA-N
MW526.64 g/mol
LogP3.49
Rot. Bonds8

About N-[3-[[6-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]phenyl]methanesulfonamide

N-[3-[[6-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]phenyl]methanesulfonamide (PubChem CID 59325521) has the molecular formula C24H26N6O4S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is N-[3-[[6-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[6-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]phenyl]methanesulfonamide
PubChem CID59325521
Molecular FormulaC24H26N6O4S2
Molecular Weight526.64 g/mol
Exact Mass526.15
IUPAC NameN-[3-[[6-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(Nc2ncc3cc(-c4nc(CO)cs4)c(OC4CCNCC4)cc3n2)c1
InChIInChI=1S/C24H26N6O4S2/c1-36(32,33)30-17-4-2-3-16(10-17)28-24-26-12-15-9-20(23-27-18(13-31)14-35-23)22(11-21(15)29-24)34-19-5-7-25-8-6-19/h2-4,9-12,14,19,25,30-31H,5-8,13H2,1H3,(H,26,28,29)
InChIKeyYOKKBBYFICCWNZ-UHFFFAOYSA-N
XLogP3.49
TPSA138.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[[6-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]phenyl]methanesulfonamide (CID 59325521) is N-[3-[[6-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[6-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[6-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(Nc2ncc3cc(-c4nc(CO)cs4)c(OC4CCNCC4)cc3n2)c1.
What is the InChIKey of N-[3-[[6-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]phenyl]methanesulfonamide?
The InChIKey is YOKKBBYFICCWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4S2/c1-36(32,33)30-17-4-2-3-16(10-17)28-24-26-12-15-9-20(23-27-18(13-31)14-35-23)22(11-21(15)29-24)34-19-5-7-25-8-6-19/h2-4,9-12,14,19,25,30-31H,5-8,13H2,1H3,(H,26,28,29).
What are the key properties of N-[3-[[6-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]phenyl]methanesulfonamide?
N-[3-[[6-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]phenyl]methanesulfonamide has a molecular weight of 526.64 g/mol, XLogP of 3.49, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 59325521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).