(3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;2-bromo-4-(3-methylphenyl)-1,3-thiazole;4-(3-methylphenyl)-1,3-thiazole

C45H45BrN6O3S3 — CID 163510272

IUPAC(3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;2-bromo-4-(3-methylphenyl)-1,3-thiazole;4-(3-methylphenyl)-1,3-thiazole
SMILESCc1cccc(-c2csc(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(OCC4CCCO4)n3)n2)c1.Cc1cccc(-c2csc(Br)n2)c1.Cc1cccc(-c2cscn2)c1
InChIInChI=1S/C25H28N4O3S.C10H8BrNS.C10H9NS/c1-16-4-2-5-17(12-16)20-15-33-24(26-20)19-13-23(29-9-7-22-21(29)8-11-31-22)28-25(27-19)32-14-18-6-3-10-30-18;1-7-3-2-4-8(5-7)9-6-13-10(11)12-9;1-8-3-2-4-9(5-8)10-6-12-7-11-10/h2,4-5,12-13,15,18,21-22H,3,6-11,14H2,1H3;2-6H,1H3;2-7H,1H3/t18?,21-,22-;;/m1../s1
InChIKeyDCCVGSOGYRWOEE-UZKZOWQRSA-N
MW894.00 g/mol
LogP11.50
Rot. Bonds8

About (3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;2-bromo-4-(3-methylphenyl)-1,3-thiazole;4-(3-methylphenyl)-1,3-thiazole

(3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;2-bromo-4-(3-methylphenyl)-1,3-thiazole;4-(3-methylphenyl)-1,3-thiazole (PubChem CID 163510272) has the molecular formula C45H45BrN6O3S3 and a molecular weight of 894.00 g/mol. Its IUPAC name is (3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;2-bromo-4-(3-methylphenyl)-1,3-thiazole;4-(3-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name(3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;2-bromo-4-(3-methylphenyl)-1,3-thiazole;4-(3-methylphenyl)-1,3-thiazole
PubChem CID163510272
Molecular FormulaC45H45BrN6O3S3
Molecular Weight894.00 g/mol
Exact Mass892.19
IUPAC Name(3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;2-bromo-4-(3-methylphenyl)-1,3-thiazole;4-(3-methylphenyl)-1,3-thiazole
SMILESCc1cccc(-c2csc(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(OCC4CCCO4)n3)n2)c1.Cc1cccc(-c2csc(Br)n2)c1.Cc1cccc(-c2cscn2)c1
InChIInChI=1S/C25H28N4O3S.C10H8BrNS.C10H9NS/c1-16-4-2-5-17(12-16)20-15-33-24(26-20)19-13-23(29-9-7-22-21(29)8-11-31-22)28-25(27-19)32-14-18-6-3-10-30-18;1-7-3-2-4-8(5-7)9-6-13-10(11)12-9;1-8-3-2-4-9(5-8)10-6-12-7-11-10/h2,4-5,12-13,15,18,21-22H,3,6-11,14H2,1H3;2-6H,1H3;2-7H,1H3/t18?,21-,22-;;/m1../s1
InChIKeyDCCVGSOGYRWOEE-UZKZOWQRSA-N
XLogP11.50
TPSA95.38 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.00
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;2-bromo-4-(3-methylphenyl)-1,3-thiazole;4-(3-methylphenyl)-1,3-thiazole with MolForge

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Related Compounds

(3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole
CID 137523256
(3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]morpholine;4-[6-(4-phenylpyrazol-1-yl)-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholine
CID 160655731

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;2-bromo-4-(3-methylphenyl)-1,3-thiazole;4-(3-methylphenyl)-1,3-thiazole?
The IUPAC name of (3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;2-bromo-4-(3-methylphenyl)-1,3-thiazole;4-(3-methylphenyl)-1,3-thiazole (CID 163510272) is (3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;2-bromo-4-(3-methylphenyl)-1,3-thiazole;4-(3-methylphenyl)-1,3-thiazole.
What is the SMILES notation for (3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;2-bromo-4-(3-methylphenyl)-1,3-thiazole;4-(3-methylphenyl)-1,3-thiazole?
The canonical SMILES for (3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;2-bromo-4-(3-methylphenyl)-1,3-thiazole;4-(3-methylphenyl)-1,3-thiazole is Cc1cccc(-c2csc(-c3cc(N4CC[C@H]5OCC[C@H]54)nc(OCC4CCCO4)n3)n2)c1.Cc1cccc(-c2csc(Br)n2)c1.Cc1cccc(-c2cscn2)c1.
What is the InChIKey of (3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;2-bromo-4-(3-methylphenyl)-1,3-thiazole;4-(3-methylphenyl)-1,3-thiazole?
The InChIKey is DCCVGSOGYRWOEE-UZKZOWQRSA-N. The full InChI is InChI=1S/C25H28N4O3S.C10H8BrNS.C10H9NS/c1-16-4-2-5-17(12-16)20-15-33-24(26-20)19-13-23(29-9-7-22-21(29)8-11-31-22)28-25(27-19)32-14-18-6-3-10-30-18;1-7-3-2-4-8(5-7)9-6-13-10(11)12-9;1-8-3-2-4-9(5-8)10-6-12-7-11-10/h2,4-5,12-13,15,18,21-22H,3,6-11,14H2,1H3;2-6H,1H3;2-7H,1H3/t18?,21-,22-;;/m1../s1.
What are the key properties of (3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;2-bromo-4-(3-methylphenyl)-1,3-thiazole;4-(3-methylphenyl)-1,3-thiazole?
(3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;2-bromo-4-(3-methylphenyl)-1,3-thiazole;4-(3-methylphenyl)-1,3-thiazole has a molecular weight of 894.00 g/mol, XLogP of 11.50, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-4-[6-[4-(3-methylphenyl)-1,3-thiazol-2-yl]-2-(oxolan-2-ylmethoxy)pyrimidin-4-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole;2-bromo-4-(3-methylphenyl)-1,3-thiazole;4-(3-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 163510272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).