(2R)-2-[(2S)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

C19H22N6O3S — CID 95793346

IUPAC(2R)-2-[(2S)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1csc(NC(=O)[C@@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2cccnc2N3)n1
InChIInChI=1S/C19H22N6O3S/c1-11-10-29-18(21-11)22-16(27)12(2)25-9-7-19(6-5-14(25)26)23-15-13(17(28)24-19)4-3-8-20-15/h3-4,8,10,12H,5-7,9H2,1-2H3,(H,20,23)(H,24,28)(H,21,22,27)/t12-,19+/m1/s1
InChIKeyXQGWGPWWNWNMDY-BLVKFPJESA-N
MW414.49 g/mol
LogP1.74
Rot. Bonds3

About (2R)-2-[(2S)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

(2R)-2-[(2S)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 95793346) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is (2R)-2-[(2S)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(2S)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
PubChem CID95793346
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC Name(2R)-2-[(2S)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1csc(NC(=O)[C@@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2cccnc2N3)n1
InChIInChI=1S/C19H22N6O3S/c1-11-10-29-18(21-11)22-16(27)12(2)25-9-7-19(6-5-14(25)26)23-15-13(17(28)24-19)4-3-8-20-15/h3-4,8,10,12H,5-7,9H2,1-2H3,(H,20,23)(H,24,28)(H,21,22,27)/t12-,19+/m1/s1
InChIKeyXQGWGPWWNWNMDY-BLVKFPJESA-N
XLogP1.74
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[(2S)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2R)-2-[(2S)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (CID 95793346) is (2R)-2-[(2S)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2R)-2-[(2S)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2R)-2-[(2S)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is Cc1csc(NC(=O)[C@@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2cccnc2N3)n1.
What is the InChIKey of (2R)-2-[(2S)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is XQGWGPWWNWNMDY-BLVKFPJESA-N. The full InChI is InChI=1S/C19H22N6O3S/c1-11-10-29-18(21-11)22-16(27)12(2)25-9-7-19(6-5-14(25)26)23-15-13(17(28)24-19)4-3-8-20-15/h3-4,8,10,12H,5-7,9H2,1-2H3,(H,20,23)(H,24,28)(H,21,22,27)/t12-,19+/m1/s1.
What are the key properties of (2R)-2-[(2S)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
(2R)-2-[(2S)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 414.49 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 95793346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).