(1,1-dihydroxy-1,4-thiazinan-4-yl)-[2-[[(1S,2S,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone

C18H25F3N4O4S — CID 66720223

IUPAC(1,1-dihydroxy-1,4-thiazinan-4-yl)-[2-[[(1S,2S,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(N[C@H]2[C@H]3CC[C@H](C3)[C@@H]2CO)nc1C(F)(F)F)N1CCS(O)(O)CC1
InChIInChI=1S/C18H25F3N4O4S/c19-18(20,21)15-12(16(27)25-3-5-30(28,29)6-4-25)8-22-17(24-15)23-14-11-2-1-10(7-11)13(14)9-26/h8,10-11,13-14,26,28-29H,1-7,9H2,(H,22,23,24)/t10-,11+,13+,14+/m1/s1
InChIKeyUPJCTPKZXSPJBZ-XWUBHJNHSA-N
MW450.48 g/mol
LogP2.52
Rot. Bonds4

About (1,1-dihydroxy-1,4-thiazinan-4-yl)-[2-[[(1S,2S,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone

(1,1-dihydroxy-1,4-thiazinan-4-yl)-[2-[[(1S,2S,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone (PubChem CID 66720223) has the molecular formula C18H25F3N4O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is (1,1-dihydroxy-1,4-thiazinan-4-yl)-[2-[[(1S,2S,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(1,1-dihydroxy-1,4-thiazinan-4-yl)-[2-[[(1S,2S,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
PubChem CID66720223
Molecular FormulaC18H25F3N4O4S
Molecular Weight450.48 g/mol
Exact Mass450.15
IUPAC Name(1,1-dihydroxy-1,4-thiazinan-4-yl)-[2-[[(1S,2S,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(N[C@H]2[C@H]3CC[C@H](C3)[C@@H]2CO)nc1C(F)(F)F)N1CCS(O)(O)CC1
InChIInChI=1S/C18H25F3N4O4S/c19-18(20,21)15-12(16(27)25-3-5-30(28,29)6-4-25)8-22-17(24-15)23-14-11-2-1-10(7-11)13(14)9-26/h8,10-11,13-14,26,28-29H,1-7,9H2,(H,22,23,24)/t10-,11+,13+,14+/m1/s1
InChIKeyUPJCTPKZXSPJBZ-XWUBHJNHSA-N
XLogP2.52
TPSA118.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1,1-dihydroxy-1,4-thiazinan-4-yl)-[2-[[(1S,2S,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,1-dihydroxy-1,4-thiazinan-4-yl)-[2-[[(1S,2S,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
The IUPAC name of (1,1-dihydroxy-1,4-thiazinan-4-yl)-[2-[[(1S,2S,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone (CID 66720223) is (1,1-dihydroxy-1,4-thiazinan-4-yl)-[2-[[(1S,2S,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone.
What is the SMILES notation for (1,1-dihydroxy-1,4-thiazinan-4-yl)-[2-[[(1S,2S,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
The canonical SMILES for (1,1-dihydroxy-1,4-thiazinan-4-yl)-[2-[[(1S,2S,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone is O=C(c1cnc(N[C@H]2[C@H]3CC[C@H](C3)[C@@H]2CO)nc1C(F)(F)F)N1CCS(O)(O)CC1.
What is the InChIKey of (1,1-dihydroxy-1,4-thiazinan-4-yl)-[2-[[(1S,2S,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
The InChIKey is UPJCTPKZXSPJBZ-XWUBHJNHSA-N. The full InChI is InChI=1S/C18H25F3N4O4S/c19-18(20,21)15-12(16(27)25-3-5-30(28,29)6-4-25)8-22-17(24-15)23-14-11-2-1-10(7-11)13(14)9-26/h8,10-11,13-14,26,28-29H,1-7,9H2,(H,22,23,24)/t10-,11+,13+,14+/m1/s1.
What are the key properties of (1,1-dihydroxy-1,4-thiazinan-4-yl)-[2-[[(1S,2S,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone?
(1,1-dihydroxy-1,4-thiazinan-4-yl)-[2-[[(1S,2S,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone has a molecular weight of 450.48 g/mol, XLogP of 2.52, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dihydroxy-1,4-thiazinan-4-yl)-[2-[[(1S,2S,3S,4R)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]amino]-4-(trifluoromethyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 66720223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).