(2S)-2-[5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxy-N-(1-methylpiperidin-4-yl)propanamide

C25H29FN4O4S2 — CID 178131007

IUPAC(2S)-2-[5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxy-N-(1-methylpiperidin-4-yl)propanamide
SMILESCOc1ccc2nc(C)nc(SCC(=O)c3ccc([C@@](C)(O)C(=O)NC4CCN(C)CC4)s3)c2c1F
InChIInChI=1S/C25H29FN4O4S2/c1-14-27-16-5-6-18(34-4)22(26)21(16)23(28-14)35-13-17(31)19-7-8-20(36-19)25(2,33)24(32)29-15-9-11-30(3)12-10-15/h5-8,15,33H,9-13H2,1-4H3,(H,29,32)/t25-/m1/s1
InChIKeyDODVSTMNQBWMSV-RUZDIDTESA-N
MW532.66 g/mol
LogP3.54
Rot. Bonds8

About (2S)-2-[5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxy-N-(1-methylpiperidin-4-yl)propanamide

(2S)-2-[5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxy-N-(1-methylpiperidin-4-yl)propanamide (PubChem CID 178131007) has the molecular formula C25H29FN4O4S2 and a molecular weight of 532.66 g/mol. Its IUPAC name is (2S)-2-[5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxy-N-(1-methylpiperidin-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxy-N-(1-methylpiperidin-4-yl)propanamide
PubChem CID178131007
Molecular FormulaC25H29FN4O4S2
Molecular Weight532.66 g/mol
Exact Mass532.16
IUPAC Name(2S)-2-[5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxy-N-(1-methylpiperidin-4-yl)propanamide
SMILESCOc1ccc2nc(C)nc(SCC(=O)c3ccc([C@@](C)(O)C(=O)NC4CCN(C)CC4)s3)c2c1F
InChIInChI=1S/C25H29FN4O4S2/c1-14-27-16-5-6-18(34-4)22(26)21(16)23(28-14)35-13-17(31)19-7-8-20(36-19)25(2,33)24(32)29-15-9-11-30(3)12-10-15/h5-8,15,33H,9-13H2,1-4H3,(H,29,32)/t25-/m1/s1
InChIKeyDODVSTMNQBWMSV-RUZDIDTESA-N
XLogP3.54
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxy-N-(1-methylpiperidin-4-yl)propanamide?
The IUPAC name of (2S)-2-[5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxy-N-(1-methylpiperidin-4-yl)propanamide (CID 178131007) is (2S)-2-[5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxy-N-(1-methylpiperidin-4-yl)propanamide.
What is the SMILES notation for (2S)-2-[5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxy-N-(1-methylpiperidin-4-yl)propanamide?
The canonical SMILES for (2S)-2-[5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxy-N-(1-methylpiperidin-4-yl)propanamide is COc1ccc2nc(C)nc(SCC(=O)c3ccc([C@@](C)(O)C(=O)NC4CCN(C)CC4)s3)c2c1F.
What is the InChIKey of (2S)-2-[5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxy-N-(1-methylpiperidin-4-yl)propanamide?
The InChIKey is DODVSTMNQBWMSV-RUZDIDTESA-N. The full InChI is InChI=1S/C25H29FN4O4S2/c1-14-27-16-5-6-18(34-4)22(26)21(16)23(28-14)35-13-17(31)19-7-8-20(36-19)25(2,33)24(32)29-15-9-11-30(3)12-10-15/h5-8,15,33H,9-13H2,1-4H3,(H,29,32)/t25-/m1/s1.
What are the key properties of (2S)-2-[5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxy-N-(1-methylpiperidin-4-yl)propanamide?
(2S)-2-[5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxy-N-(1-methylpiperidin-4-yl)propanamide has a molecular weight of 532.66 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[2-(5-fluoro-6-methoxy-2-methylquinazolin-4-yl)sulfanylacetyl]thiophen-2-yl]-2-hydroxy-N-(1-methylpiperidin-4-yl)propanamide is sourced from PubChem (CID 178131007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).