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

C18H20N6O3S — CID 92563289

IUPAC2-[(2R)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1cnc(NC(=O)CN2CC[C@@]3(CCC2=O)NC(=O)c2cccnc2N3)s1
InChIInChI=1S/C18H20N6O3S/c1-11-9-20-17(28-11)21-13(25)10-24-8-6-18(5-4-14(24)26)22-15-12(16(27)23-18)3-2-7-19-15/h2-3,7,9H,4-6,8,10H2,1H3,(H,19,22)(H,23,27)(H,20,21,25)/t18-/m1/s1
InChIKeyQREZQYQBVBWGQK-GOSISDBHSA-N
MW400.46 g/mol
LogP1.35
Rot. Bonds3

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

2-[(2R)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 92563289) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[(2R)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(2R)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID92563289
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name2-[(2R)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1cnc(NC(=O)CN2CC[C@@]3(CCC2=O)NC(=O)c2cccnc2N3)s1
InChIInChI=1S/C18H20N6O3S/c1-11-9-20-17(28-11)21-13(25)10-24-8-6-18(5-4-14(24)26)22-15-12(16(27)23-18)3-2-7-19-15/h2-3,7,9H,4-6,8,10H2,1H3,(H,19,22)(H,23,27)(H,20,21,25)/t18-/m1/s1
InChIKeyQREZQYQBVBWGQK-GOSISDBHSA-N
XLogP1.35
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(2R)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide (CID 92563289) is 2-[(2R)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(2R)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(2R)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide is Cc1cnc(NC(=O)CN2CC[C@@]3(CCC2=O)NC(=O)c2cccnc2N3)s1.
What is the InChIKey of 2-[(2R)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is QREZQYQBVBWGQK-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-11-9-20-17(28-11)21-13(25)10-24-8-6-18(5-4-14(24)26)22-15-12(16(27)23-18)3-2-7-19-15/h2-3,7,9H,4-6,8,10H2,1H3,(H,19,22)(H,23,27)(H,20,21,25)/t18-/m1/s1.
What are the key properties of 2-[(2R)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
2-[(2R)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 400.46 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 92563289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).