N-[4-[(3R)-3-[(7-methylsulfonylquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

C24H25N5O4S — CID 151108360

IUPACN-[4-[(3R)-3-[(7-methylsulfonylquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(S(C)(=O)=O)cc4n3)C2)cc1
InChIInChI=1S/C24H25N5O4S/c1-3-22(30)26-18-9-6-16(7-10-18)23(31)29-12-4-5-19(15-29)27-24-25-14-17-8-11-20(34(2,32)33)13-21(17)28-24/h3,6-11,13-14,19H,1,4-5,12,15H2,2H3,(H,26,30)(H,25,27,28)/t19-/m1/s1
InChIKeyMPOVNMQJTKXOAG-LJQANCHMSA-N
MW479.56 g/mol
LogP2.87
Rot. Bonds6

About N-[4-[(3R)-3-[(7-methylsulfonylquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[(3R)-3-[(7-methylsulfonylquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 151108360) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[4-[(3R)-3-[(7-methylsulfonylquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[(7-methylsulfonylquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID151108360
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC NameN-[4-[(3R)-3-[(7-methylsulfonylquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(S(C)(=O)=O)cc4n3)C2)cc1
InChIInChI=1S/C24H25N5O4S/c1-3-22(30)26-18-9-6-16(7-10-18)23(31)29-12-4-5-19(15-29)27-24-25-14-17-8-11-20(34(2,32)33)13-21(17)28-24/h3,6-11,13-14,19H,1,4-5,12,15H2,2H3,(H,26,30)(H,25,27,28)/t19-/m1/s1
InChIKeyMPOVNMQJTKXOAG-LJQANCHMSA-N
XLogP2.87
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[(7-methylsulfonylquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[(3R)-3-[(7-methylsulfonylquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 151108360) is N-[4-[(3R)-3-[(7-methylsulfonylquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3R)-3-[(7-methylsulfonylquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[(3R)-3-[(7-methylsulfonylquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(S(C)(=O)=O)cc4n3)C2)cc1.
What is the InChIKey of N-[4-[(3R)-3-[(7-methylsulfonylquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is MPOVNMQJTKXOAG-LJQANCHMSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-3-22(30)26-18-9-6-16(7-10-18)23(31)29-12-4-5-19(15-29)27-24-25-14-17-8-11-20(34(2,32)33)13-21(17)28-24/h3,6-11,13-14,19H,1,4-5,12,15H2,2H3,(H,26,30)(H,25,27,28)/t19-/m1/s1.
What are the key properties of N-[4-[(3R)-3-[(7-methylsulfonylquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide?
N-[4-[(3R)-3-[(7-methylsulfonylquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 479.56 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-[(7-methylsulfonylquinazolin-2-yl)amino]piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 151108360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).