N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide

C21H16F2N4O2S — CID 135886762

IUPACN-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1
InChIInChI=1S/C21H16F2N4O2S/c22-15-6-5-12(10-16(15)23)9-13-11-24-21(30-13)27-19(28)8-7-18-25-17-4-2-1-3-14(17)20(29)26-18/h1-6,10-11H,7-9H2,(H,24,27,28)(H,25,26,29)
InChIKeyNSBOINOQPZJFJR-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.82
Rot. Bonds6

About N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide

N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide (PubChem CID 135886762) has the molecular formula C21H16F2N4O2S and a molecular weight of 426.45 g/mol. Its IUPAC name is N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide.

Molecular Properties

Compound NameN-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
PubChem CID135886762
Molecular FormulaC21H16F2N4O2S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC NameN-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1
InChIInChI=1S/C21H16F2N4O2S/c22-15-6-5-12(10-16(15)23)9-13-11-24-21(30-13)27-19(28)8-7-18-25-17-4-2-1-3-14(17)20(29)26-18/h1-6,10-11H,7-9H2,(H,24,27,28)(H,25,26,29)
InChIKeyNSBOINOQPZJFJR-UHFFFAOYSA-N
XLogP3.82
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The IUPAC name of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide (CID 135886762) is N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide.
What is the SMILES notation for N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The canonical SMILES for N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide is O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ncc(Cc2ccc(F)c(F)c2)s1.
What is the InChIKey of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
The InChIKey is NSBOINOQPZJFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2S/c22-15-6-5-12(10-16(15)23)9-13-11-24-21(30-13)27-19(28)8-7-18-25-17-4-2-1-3-14(17)20(29)26-18/h1-6,10-11H,7-9H2,(H,24,27,28)(H,25,26,29).
What are the key properties of N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide?
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide has a molecular weight of 426.45 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide is sourced from PubChem (CID 135886762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).