(5aS,9aR)-3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5a,6,7,8,9,9a-hexahydro-5H-[1,3]thiazolo[2,3-b]quinazoline

C16H24N4S2 — CID 155166519

IUPAC(5aS,9aR)-3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5a,6,7,8,9,9a-hexahydro-5H-[1,3]thiazolo[2,3-b]quinazoline
SMILESCC1(C)CN=C(SCC2=CSC3=N[C@@H]4CCCC[C@H]4CN23)N1
InChIInChI=1S/C16H24N4S2/c1-16(2)10-17-14(19-16)21-8-12-9-22-15-18-13-6-4-3-5-11(13)7-20(12)15/h9,11,13H,3-8,10H2,1-2H3,(H,17,19)/t11-,13+/m0/s1
InChIKeyUPQFTCAQNCHRSJ-WCQYABFASA-N
MW336.53 g/mol
LogP3.28
Rot. Bonds2

About (5aS,9aR)-3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5a,6,7,8,9,9a-hexahydro-5H-[1,3]thiazolo[2,3-b]quinazoline

(5aS,9aR)-3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5a,6,7,8,9,9a-hexahydro-5H-[1,3]thiazolo[2,3-b]quinazoline (PubChem CID 155166519) has the molecular formula C16H24N4S2 and a molecular weight of 336.53 g/mol. Its IUPAC name is (5aS,9aR)-3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5a,6,7,8,9,9a-hexahydro-5H-[1,3]thiazolo[2,3-b]quinazoline.

Molecular Properties

Compound Name(5aS,9aR)-3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5a,6,7,8,9,9a-hexahydro-5H-[1,3]thiazolo[2,3-b]quinazoline
PubChem CID155166519
Molecular FormulaC16H24N4S2
Molecular Weight336.53 g/mol
Exact Mass336.14
IUPAC Name(5aS,9aR)-3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5a,6,7,8,9,9a-hexahydro-5H-[1,3]thiazolo[2,3-b]quinazoline
SMILESCC1(C)CN=C(SCC2=CSC3=N[C@@H]4CCCC[C@H]4CN23)N1
InChIInChI=1S/C16H24N4S2/c1-16(2)10-17-14(19-16)21-8-12-9-22-15-18-13-6-4-3-5-11(13)7-20(12)15/h9,11,13H,3-8,10H2,1-2H3,(H,17,19)/t11-,13+/m0/s1
InChIKeyUPQFTCAQNCHRSJ-WCQYABFASA-N
XLogP3.28
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5aS,9aR)-3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5a,6,7,8,9,9a-hexahydro-5H-[1,3]thiazolo[2,3-b]quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5a,6,7,8,9,9a-hexahydro-5H-[1,3]thiazolo[2,3-b]quinazoline?
The IUPAC name of (5aS,9aR)-3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5a,6,7,8,9,9a-hexahydro-5H-[1,3]thiazolo[2,3-b]quinazoline (CID 155166519) is (5aS,9aR)-3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5a,6,7,8,9,9a-hexahydro-5H-[1,3]thiazolo[2,3-b]quinazoline.
What is the SMILES notation for (5aS,9aR)-3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5a,6,7,8,9,9a-hexahydro-5H-[1,3]thiazolo[2,3-b]quinazoline?
The canonical SMILES for (5aS,9aR)-3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5a,6,7,8,9,9a-hexahydro-5H-[1,3]thiazolo[2,3-b]quinazoline is CC1(C)CN=C(SCC2=CSC3=N[C@@H]4CCCC[C@H]4CN23)N1.
What is the InChIKey of (5aS,9aR)-3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5a,6,7,8,9,9a-hexahydro-5H-[1,3]thiazolo[2,3-b]quinazoline?
The InChIKey is UPQFTCAQNCHRSJ-WCQYABFASA-N. The full InChI is InChI=1S/C16H24N4S2/c1-16(2)10-17-14(19-16)21-8-12-9-22-15-18-13-6-4-3-5-11(13)7-20(12)15/h9,11,13H,3-8,10H2,1-2H3,(H,17,19)/t11-,13+/m0/s1.
What are the key properties of (5aS,9aR)-3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5a,6,7,8,9,9a-hexahydro-5H-[1,3]thiazolo[2,3-b]quinazoline?
(5aS,9aR)-3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5a,6,7,8,9,9a-hexahydro-5H-[1,3]thiazolo[2,3-b]quinazoline has a molecular weight of 336.53 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-3-[(5,5-dimethyl-1,4-dihydroimidazol-2-yl)sulfanylmethyl]-5a,6,7,8,9,9a-hexahydro-5H-[1,3]thiazolo[2,3-b]quinazoline is sourced from PubChem (CID 155166519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).