[(8aS)-8a-[3-[(5-chloropyridine-2-carbonyl)amino]-4-fluorophenyl]-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid

C20H18ClFN4O4S — CID 122658561

IUPAC[(8aS)-8a-[3-[(5-chloropyridine-2-carbonyl)amino]-4-fluorophenyl]-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid
SMILESO=C(O)NC1=N[C@@]2(c3ccc(F)c(NC(=O)c4ccc(Cl)cn4)c3)CCOCC2CS1
InChIInChI=1S/C20H18ClFN4O4S/c21-13-2-4-15(23-8-13)17(27)24-16-7-11(1-3-14(16)22)20-5-6-30-9-12(20)10-31-18(26-20)25-19(28)29/h1-4,7-8,12H,5-6,9-10H2,(H,24,27)(H,25,26)(H,28,29)/t12?,20-/m1/s1
InChIKeyJMKNSENGRVQALD-VLFLDKFOSA-N
MW464.91 g/mol
LogP3.73
Rot. Bonds3

About [(8aS)-8a-[3-[(5-chloropyridine-2-carbonyl)amino]-4-fluorophenyl]-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid

[(8aS)-8a-[3-[(5-chloropyridine-2-carbonyl)amino]-4-fluorophenyl]-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid (PubChem CID 122658561) has the molecular formula C20H18ClFN4O4S and a molecular weight of 464.91 g/mol. Its IUPAC name is [(8aS)-8a-[3-[(5-chloropyridine-2-carbonyl)amino]-4-fluorophenyl]-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid.

Molecular Properties

Compound Name[(8aS)-8a-[3-[(5-chloropyridine-2-carbonyl)amino]-4-fluorophenyl]-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid
PubChem CID122658561
Molecular FormulaC20H18ClFN4O4S
Molecular Weight464.91 g/mol
Exact Mass464.07
IUPAC Name[(8aS)-8a-[3-[(5-chloropyridine-2-carbonyl)amino]-4-fluorophenyl]-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid
SMILESO=C(O)NC1=N[C@@]2(c3ccc(F)c(NC(=O)c4ccc(Cl)cn4)c3)CCOCC2CS1
InChIInChI=1S/C20H18ClFN4O4S/c21-13-2-4-15(23-8-13)17(27)24-16-7-11(1-3-14(16)22)20-5-6-30-9-12(20)10-31-18(26-20)25-19(28)29/h1-4,7-8,12H,5-6,9-10H2,(H,24,27)(H,25,26)(H,28,29)/t12?,20-/m1/s1
InChIKeyJMKNSENGRVQALD-VLFLDKFOSA-N
XLogP3.73
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(8aS)-8a-[3-[(5-chloropyridine-2-carbonyl)amino]-4-fluorophenyl]-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid with MolForge

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Related Compounds

N-[5-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-2-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 66861955
[5-[(8aS)-2-(carboxyamino)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-2-fluorophenyl]imino-iminoazanium
CID 122658608
[(8aS)-8a-(3-bromophenyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid
CID 66861638
N-[3-(2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 67279489
N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]pyridine-2-carboxamide
CID 66861397
N-[3-[(4aR,7aR)-2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]phenyl]-5-chloropyridine-2-carboxamide
CID 66860495
N-[3-[(8aR)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride
CID 66861212
N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-fluoropyrimidine-2-carboxamide;hydrochloride
CID 66861209
[(8aS)-8a-(3-aminophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-yl]carbamic acid
CID 122658574
N-[3-(2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 57475760
N-[3-[(8aS)-2-amino-4a,5,7,8-tetrahydro-4H-pyrano[3,4-e][1,3]thiazin-8a-yl]phenyl]-5-chloropyridine-2-carboxamide
CID 66847791
N-[3-[(4aS,5S,8aS)-2-amino-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 67952281

Frequently Asked Questions

What is the IUPAC name of [(8aS)-8a-[3-[(5-chloropyridine-2-carbonyl)amino]-4-fluorophenyl]-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid?
The IUPAC name of [(8aS)-8a-[3-[(5-chloropyridine-2-carbonyl)amino]-4-fluorophenyl]-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid (CID 122658561) is [(8aS)-8a-[3-[(5-chloropyridine-2-carbonyl)amino]-4-fluorophenyl]-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid.
What is the SMILES notation for [(8aS)-8a-[3-[(5-chloropyridine-2-carbonyl)amino]-4-fluorophenyl]-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid?
The canonical SMILES for [(8aS)-8a-[3-[(5-chloropyridine-2-carbonyl)amino]-4-fluorophenyl]-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid is O=C(O)NC1=N[C@@]2(c3ccc(F)c(NC(=O)c4ccc(Cl)cn4)c3)CCOCC2CS1.
What is the InChIKey of [(8aS)-8a-[3-[(5-chloropyridine-2-carbonyl)amino]-4-fluorophenyl]-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid?
The InChIKey is JMKNSENGRVQALD-VLFLDKFOSA-N. The full InChI is InChI=1S/C20H18ClFN4O4S/c21-13-2-4-15(23-8-13)17(27)24-16-7-11(1-3-14(16)22)20-5-6-30-9-12(20)10-31-18(26-20)25-19(28)29/h1-4,7-8,12H,5-6,9-10H2,(H,24,27)(H,25,26)(H,28,29)/t12?,20-/m1/s1.
What are the key properties of [(8aS)-8a-[3-[(5-chloropyridine-2-carbonyl)amino]-4-fluorophenyl]-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid?
[(8aS)-8a-[3-[(5-chloropyridine-2-carbonyl)amino]-4-fluorophenyl]-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid has a molecular weight of 464.91 g/mol, XLogP of 3.73, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-8a-[3-[(5-chloropyridine-2-carbonyl)amino]-4-fluorophenyl]-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamic acid is sourced from PubChem (CID 122658561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).