(4aR,7aS)-7a-[5-[(5-bromo-2-pyridinyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine

C18H18BrFN4S — CID 59621352

IUPAC(4aR,7aS)-7a-[5-[(5-bromo-2-pyridinyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3cc(Nc4ccc(Br)cn4)ccc3F)CCC[C@H]2CS1
InChIInChI=1S/C18H18BrFN4S/c19-12-3-6-16(22-9-12)23-13-4-5-15(20)14(8-13)18-7-1-2-11(18)10-25-17(21)24-18/h3-6,8-9,11H,1-2,7,10H2,(H2,21,24)(H,22,23)/t11-,18-/m0/s1
InChIKeyUAOVSUOJONMQSO-VOJFVSQTSA-N
MW421.34 g/mol
LogP4.78
Rot. Bonds3

About (4aR,7aS)-7a-[5-[(5-bromo-2-pyridinyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine

(4aR,7aS)-7a-[5-[(5-bromo-2-pyridinyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine (PubChem CID 59621352) has the molecular formula C18H18BrFN4S and a molecular weight of 421.34 g/mol. Its IUPAC name is (4aR,7aS)-7a-[5-[(5-bromo-2-pyridinyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine.

Molecular Properties

Compound Name(4aR,7aS)-7a-[5-[(5-bromo-2-pyridinyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine
PubChem CID59621352
Molecular FormulaC18H18BrFN4S
Molecular Weight421.34 g/mol
Exact Mass420.04
IUPAC Name(4aR,7aS)-7a-[5-[(5-bromo-2-pyridinyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine
SMILESNC1=N[C@@]2(c3cc(Nc4ccc(Br)cn4)ccc3F)CCC[C@H]2CS1
InChIInChI=1S/C18H18BrFN4S/c19-12-3-6-16(22-9-12)23-13-4-5-15(20)14(8-13)18-7-1-2-11(18)10-25-17(21)24-18/h3-6,8-9,11H,1-2,7,10H2,(H2,21,24)(H,22,23)/t11-,18-/m0/s1
InChIKeyUAOVSUOJONMQSO-VOJFVSQTSA-N
XLogP4.78
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-7a-[5-[(5-bromo-2-pyridinyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine with MolForge

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Related Compounds

N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-5-methylsulfanylpyrazine-2-carboxamide
CID 68779297
8a-[2-fluoro-5-(methylamino)phenyl]-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine;benzaldehyde
CID 143834764
8a-(2-fluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine
CID 67478082
N-[3-(2-amino-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl)-4-fluorophenyl]-6-chloroimidazo[1,2-a]pyridine-2-carboxamide
CID 70258875
N-[3-(2-amino-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-8a-yl)-4-fluorophenyl]-6-chloropyridazine-3-carboxamide
CID 76576827
(9aS)-9a-(2-fluorophenyl)-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-2-amine
CID 70259386
N-[3-(2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl)-4-fluorophenyl]-6-chloropyridine-2-carboxamide
CID 87577526
(4aR)-7a-[2-fluoro-5-[2-(2-fluoro-3-pyridinyl)ethynyl]phenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine
CID 118281857
N-[3-[(4aR,9aS)-2-amino-4a,5,6,7,8,9-hexahydro-4H-cyclohepta[d][1,3]thiazin-9a-yl]-4-fluorophenyl]-5-(1,2-difluoroethoxy)pyrazine-2-carboxamide
CID 118033407
(4aR,8aS)-8a-(2,4-difluoro-5-pyrimidin-5-ylphenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine
CID 50903050
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-[(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

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-7a-[5-[(5-bromo-2-pyridinyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine?
The IUPAC name of (4aR,7aS)-7a-[5-[(5-bromo-2-pyridinyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine (CID 59621352) is (4aR,7aS)-7a-[5-[(5-bromo-2-pyridinyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine.
What is the SMILES notation for (4aR,7aS)-7a-[5-[(5-bromo-2-pyridinyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine?
The canonical SMILES for (4aR,7aS)-7a-[5-[(5-bromo-2-pyridinyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine is NC1=N[C@@]2(c3cc(Nc4ccc(Br)cn4)ccc3F)CCC[C@H]2CS1.
What is the InChIKey of (4aR,7aS)-7a-[5-[(5-bromo-2-pyridinyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine?
The InChIKey is UAOVSUOJONMQSO-VOJFVSQTSA-N. The full InChI is InChI=1S/C18H18BrFN4S/c19-12-3-6-16(22-9-12)23-13-4-5-15(20)14(8-13)18-7-1-2-11(18)10-25-17(21)24-18/h3-6,8-9,11H,1-2,7,10H2,(H2,21,24)(H,22,23)/t11-,18-/m0/s1.
What are the key properties of (4aR,7aS)-7a-[5-[(5-bromo-2-pyridinyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine?
(4aR,7aS)-7a-[5-[(5-bromo-2-pyridinyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine has a molecular weight of 421.34 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-7a-[5-[(5-bromo-2-pyridinyl)amino]-2-fluorophenyl]-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine is sourced from PubChem (CID 59621352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).