[1-[[2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-ium-4-yl]amino]cyclopropyl]methanol

C25H29ClN5O3S+ — CID 143792008

About [1-[[2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-ium-4-yl]amino]cyclopropyl]methanol

[1-[[2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-ium-4-yl]amino]cyclopropyl]methanol (PubChem CID 143792008) has the molecular formula C25H29ClN5O3S+ and a molecular weight of 515.06 g/mol. Its IUPAC name is [1-[[2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-ium-4-yl]amino]cyclopropyl]methanol.

Molecular Properties

• Compound Name: [1-[[2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-ium-4-yl]amino]cyclopropyl]methanol
• PubChem CID: 143792008
• Molecular Formula: C25H29ClN5O3S+
• Molecular Weight: 515.06 g/mol
• Exact Mass: 514.17
• IUPAC Name: [1-[[2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-ium-4-yl]amino]cyclopropyl]methanol
• SMILES: Cc1nc(C2CCN(c3nc4c(c(NC5(CO)CC5)[nH+]3)S(=O)CC4)CC2)oc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C25H28ClN5O3S/c1-15-20(16-2-4-18(26)5-3-16)34-23(27-15)17-6-11-31(12-7-17)24-28-19-8-13-35(33)21(19)22(29-24)30-25(14-32)9-10-25/h2-5,17,32H,6-14H2,1H3,(H,28,29,30)/p+1
• InChIKey: ICZKERYJIANUDO-UHFFFAOYSA-O
• XLogP: 3.50
• TPSA: 105.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.06
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-ium-4-yl]amino]cyclopropyl]methanol?

The IUPAC name of [1-[[2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-ium-4-yl]amino]cyclopropyl]methanol (CID 143792008) is [1-[[2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-ium-4-yl]amino]cyclopropyl]methanol.

What is the SMILES notation for [1-[[2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-ium-4-yl]amino]cyclopropyl]methanol?

The canonical SMILES for [1-[[2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-ium-4-yl]amino]cyclopropyl]methanol is Cc1nc(C2CCN(c3nc4c(c(NC5(CO)CC5)[nH+]3)S(=O)CC4)CC2)oc1-c1ccc(Cl)cc1.

What is the InChIKey of [1-[[2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-ium-4-yl]amino]cyclopropyl]methanol?

The InChIKey is ICZKERYJIANUDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28ClN5O3S/c1-15-20(16-2-4-18(26)5-3-16)34-23(27-15)17-6-11-31(12-7-17)24-28-19-8-13-35(33)21(19)22(29-24)30-25(14-32)9-10-25/h2-5,17,32H,6-14H2,1H3,(H,28,29,30)/p+1.

What are the key properties of [1-[[2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-ium-4-yl]amino]cyclopropyl]methanol?

[1-[[2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-ium-4-yl]amino]cyclopropyl]methanol has a molecular weight of 515.06 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[4-[5-(4-chlorophenyl)-4-methyl-1,3-oxazol-2-yl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-3-ium-4-yl]amino]cyclopropyl]methanol is sourced from PubChem (CID 143792008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).