N-[(5-cyano-3-fluoro-2-pyridinyl)methyl]-3-(1,3-thiazol-4-yl)propanamide;6-fluoro-1H-quinazoline-2,4-dione

C21H16F2N6O3S — CID 177351625

IUPACN-[(5-cyano-3-fluoro-2-pyridinyl)methyl]-3-(1,3-thiazol-4-yl)propanamide;6-fluoro-1H-quinazoline-2,4-dione
SMILESN#Cc1cnc(CNC(=O)CCc2cscn2)c(F)c1.O=c1[nH]c(=O)c2cc(F)ccc2[nH]1
InChIInChI=1S/C13H11FN4OS.C8H5FN2O2/c14-11-3-9(4-15)5-16-12(11)6-17-13(19)2-1-10-7-20-8-18-10;9-4-1-2-6-5(3-4)7(12)11-8(13)10-6/h3,5,7-8H,1-2,6H2,(H,17,19);1-3H,(H2,10,11,12,13)
InChIKeyCNHMVVRBXGAMFE-UHFFFAOYSA-N
MW470.46 g/mol
LogP2.15
Rot. Bonds5

About N-[(5-cyano-3-fluoro-2-pyridinyl)methyl]-3-(1,3-thiazol-4-yl)propanamide;6-fluoro-1H-quinazoline-2,4-dione

N-[(5-cyano-3-fluoro-2-pyridinyl)methyl]-3-(1,3-thiazol-4-yl)propanamide;6-fluoro-1H-quinazoline-2,4-dione (PubChem CID 177351625) has the molecular formula C21H16F2N6O3S and a molecular weight of 470.46 g/mol. Its IUPAC name is N-[(5-cyano-3-fluoro-2-pyridinyl)methyl]-3-(1,3-thiazol-4-yl)propanamide;6-fluoro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound NameN-[(5-cyano-3-fluoro-2-pyridinyl)methyl]-3-(1,3-thiazol-4-yl)propanamide;6-fluoro-1H-quinazoline-2,4-dione
PubChem CID177351625
Molecular FormulaC21H16F2N6O3S
Molecular Weight470.46 g/mol
Exact Mass470.10
IUPAC NameN-[(5-cyano-3-fluoro-2-pyridinyl)methyl]-3-(1,3-thiazol-4-yl)propanamide;6-fluoro-1H-quinazoline-2,4-dione
SMILESN#Cc1cnc(CNC(=O)CCc2cscn2)c(F)c1.O=c1[nH]c(=O)c2cc(F)ccc2[nH]1
InChIInChI=1S/C13H11FN4OS.C8H5FN2O2/c14-11-3-9(4-15)5-16-12(11)6-17-13(19)2-1-10-7-20-8-18-10;9-4-1-2-6-5(3-4)7(12)11-8(13)10-6/h3,5,7-8H,1-2,6H2,(H,17,19);1-3H,(H2,10,11,12,13)
InChIKeyCNHMVVRBXGAMFE-UHFFFAOYSA-N
XLogP2.15
TPSA144.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-fluorophenoxy)-N-(1,3-thiazol-4-ylmethyl)acetamide
CID 49345468
N-(4-fluorophenyl)-3-(1,3-thiazol-4-yl)propanamide
CID 110679486
3-(3-fluorophenyl)-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 110717379
2-(5,6-difluoro-2-oxo-1H-quinolin-3-yl)-N-[(3,5-difluoro-2-pyridinyl)methyl]acetamide
CID 177350565
N-[(2-methylphenyl)methyl]-3-(1,3-thiazol-4-yl)propanamide
CID 110679397
4-fluoro-N-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide
CID 46388447
2-oxo-N-(1,3-thiazol-4-ylmethyl)-1,3-dihydrobenzimidazole-5-sulfonamide
CID 49458352
4-cyano-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 49346148
N-prop-2-enyl-3-(1,3-thiazol-4-yl)propanamide
CID 110679374
2-methyl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoic acid
CID 115731374
3-(1H-indol-3-yl)-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 49346210
5-fluoro-2-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]benzoic acid
CID 63825763

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyano-3-fluoro-2-pyridinyl)methyl]-3-(1,3-thiazol-4-yl)propanamide;6-fluoro-1H-quinazoline-2,4-dione?
The IUPAC name of N-[(5-cyano-3-fluoro-2-pyridinyl)methyl]-3-(1,3-thiazol-4-yl)propanamide;6-fluoro-1H-quinazoline-2,4-dione (CID 177351625) is N-[(5-cyano-3-fluoro-2-pyridinyl)methyl]-3-(1,3-thiazol-4-yl)propanamide;6-fluoro-1H-quinazoline-2,4-dione.
What is the SMILES notation for N-[(5-cyano-3-fluoro-2-pyridinyl)methyl]-3-(1,3-thiazol-4-yl)propanamide;6-fluoro-1H-quinazoline-2,4-dione?
The canonical SMILES for N-[(5-cyano-3-fluoro-2-pyridinyl)methyl]-3-(1,3-thiazol-4-yl)propanamide;6-fluoro-1H-quinazoline-2,4-dione is N#Cc1cnc(CNC(=O)CCc2cscn2)c(F)c1.O=c1[nH]c(=O)c2cc(F)ccc2[nH]1.
What is the InChIKey of N-[(5-cyano-3-fluoro-2-pyridinyl)methyl]-3-(1,3-thiazol-4-yl)propanamide;6-fluoro-1H-quinazoline-2,4-dione?
The InChIKey is CNHMVVRBXGAMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4OS.C8H5FN2O2/c14-11-3-9(4-15)5-16-12(11)6-17-13(19)2-1-10-7-20-8-18-10;9-4-1-2-6-5(3-4)7(12)11-8(13)10-6/h3,5,7-8H,1-2,6H2,(H,17,19);1-3H,(H2,10,11,12,13).
What are the key properties of N-[(5-cyano-3-fluoro-2-pyridinyl)methyl]-3-(1,3-thiazol-4-yl)propanamide;6-fluoro-1H-quinazoline-2,4-dione?
N-[(5-cyano-3-fluoro-2-pyridinyl)methyl]-3-(1,3-thiazol-4-yl)propanamide;6-fluoro-1H-quinazoline-2,4-dione has a molecular weight of 470.46 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyano-3-fluoro-2-pyridinyl)methyl]-3-(1,3-thiazol-4-yl)propanamide;6-fluoro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 177351625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).