5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide

C17H18ClN5O4S2 — CID 71469015

IUPAC5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide
SMILESCc1cccc(NC(=O)c2cc(Cl)c([C@]34COCC3S(=O)(=O)N(C)C(N)=N4)s2)n1
InChIInChI=1S/C17H18ClN5O4S2/c1-9-4-3-5-13(20-9)21-15(24)11-6-10(18)14(28-11)17-8-27-7-12(17)29(25,26)23(2)16(19)22-17/h3-6,12H,7-8H2,1-2H3,(H2,19,22)(H,20,21,24)/t12?,17-/m0/s1
InChIKeyOMWBANJLCATHOW-TYJDENFWSA-N
MW455.95 g/mol
LogP1.54
Rot. Bonds3

About 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide

5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide (PubChem CID 71469015) has the molecular formula C17H18ClN5O4S2 and a molecular weight of 455.95 g/mol. Its IUPAC name is 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide
PubChem CID71469015
Molecular FormulaC17H18ClN5O4S2
Molecular Weight455.95 g/mol
Exact Mass455.05
IUPAC Name5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide
SMILESCc1cccc(NC(=O)c2cc(Cl)c([C@]34COCC3S(=O)(=O)N(C)C(N)=N4)s2)n1
InChIInChI=1S/C17H18ClN5O4S2/c1-9-4-3-5-13(20-9)21-15(24)11-6-10(18)14(28-11)17-8-27-7-12(17)29(25,26)23(2)16(19)22-17/h3-6,12H,7-8H2,1-2H3,(H2,19,22)(H,20,21,24)/t12?,17-/m0/s1
InChIKeyOMWBANJLCATHOW-TYJDENFWSA-N
XLogP1.54
TPSA126.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide with MolForge

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Related Compounds

5-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-chloro-2-pyridinyl)thiophene-2-carboxamide
CID 78078159
5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide
CID 89036703
5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide
CID 71469016
5-(3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide
CID 78077550
5-[(4aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide
CID 89036688
5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl]-4-chlorothiophene-2-carboxylic acid
CID 130394936
5-(3-amino-2-methyl-1-oxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-chloro-2-pyridinyl)thiophene-2-carboxamide
CID 130394849
5-(3-amino-2-methyl-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide
CID 130395002
4a-[3-chloro-5-(5-methoxy-3-pyridinyl)thiophen-2-yl]-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-amine
CID 123995723
4-chloro-5-ethyl-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide
CID 130283556
4-chloro-6-methyl-N-(6-methyl-2-pyridinyl)pyridine-3-carboxamide
CID 81225554
3-amino-6-chloro-N-(6-methyl-2-pyridinyl)pyrazine-2-carboxamide
CID 11219258

Frequently Asked Questions

What is the IUPAC name of 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide?
The IUPAC name of 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide (CID 71469015) is 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide is Cc1cccc(NC(=O)c2cc(Cl)c([C@]34COCC3S(=O)(=O)N(C)C(N)=N4)s2)n1.
What is the InChIKey of 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide?
The InChIKey is OMWBANJLCATHOW-TYJDENFWSA-N. The full InChI is InChI=1S/C17H18ClN5O4S2/c1-9-4-3-5-13(20-9)21-15(24)11-6-10(18)14(28-11)17-8-27-7-12(17)29(25,26)23(2)16(19)22-17/h3-6,12H,7-8H2,1-2H3,(H2,19,22)(H,20,21,24)/t12?,17-/m0/s1.
What are the key properties of 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide?
5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide has a molecular weight of 455.95 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methyl-2-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 71469015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).