[(3S)-8-[4-(4-chlorophenyl)piperidin-1-yl]-3-oxo-10-oxa-3λ4-thia-7,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-12-yl]methanol

C21H24ClN3O3S — CID 176868019

IUPAC[(3S)-8-[4-(4-chlorophenyl)piperidin-1-yl]-3-oxo-10-oxa-3λ4-thia-7,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-12-yl]methanol
SMILESO=[S@]1CCc2nc(N3CCC(c4ccc(Cl)cc4)CC3)c3c(c21)NC(CO)CO3
InChIInChI=1S/C21H24ClN3O3S/c22-15-3-1-13(2-4-15)14-5-8-25(9-6-14)21-19-18(23-16(11-26)12-28-19)20-17(24-21)7-10-29(20)27/h1-4,14,16,23,26H,5-12H2/t16?,29-/m0/s1
InChIKeyFDPOIXZBQZAJHV-GSJMWFLZSA-N
MW433.96 g/mol
LogP2.95
Rot. Bonds3

About [(3S)-8-[4-(4-chlorophenyl)piperidin-1-yl]-3-oxo-10-oxa-3λ4-thia-7,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-12-yl]methanol

[(3S)-8-[4-(4-chlorophenyl)piperidin-1-yl]-3-oxo-10-oxa-3λ4-thia-7,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-12-yl]methanol (PubChem CID 176868019) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is [(3S)-8-[4-(4-chlorophenyl)piperidin-1-yl]-3-oxo-10-oxa-3λ4-thia-7,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-12-yl]methanol.

Molecular Properties

Compound Name[(3S)-8-[4-(4-chlorophenyl)piperidin-1-yl]-3-oxo-10-oxa-3λ4-thia-7,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-12-yl]methanol
PubChem CID176868019
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Name[(3S)-8-[4-(4-chlorophenyl)piperidin-1-yl]-3-oxo-10-oxa-3λ4-thia-7,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-12-yl]methanol
SMILESO=[S@]1CCc2nc(N3CCC(c4ccc(Cl)cc4)CC3)c3c(c21)NC(CO)CO3
InChIInChI=1S/C21H24ClN3O3S/c22-15-3-1-13(2-4-15)14-5-8-25(9-6-14)21-19-18(23-16(11-26)12-28-19)20-17(24-21)7-10-29(20)27/h1-4,14,16,23,26H,5-12H2/t16?,29-/m0/s1
InChIKeyFDPOIXZBQZAJHV-GSJMWFLZSA-N
XLogP2.95
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-5-[4-(4-chlorophenyl)piperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
CID 176869154
(1S)-5-[4-(4-chlorophenyl)piperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
CID 176868660
[2-[(5R)-2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]methanol
CID 176867839
[1-[[5-[4-(4-chlorophenyl)azepan-1-yl]-1-oxo-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]cyclobutyl]methanol
CID 176868907
1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-(4-fluorophenyl)-2-methylpropan-2-ol
CID 25266044
4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile
CID 25267792
2-[4-[[(5R)-2-[3-(4-chlorophenyl)pyrrolidin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 178120964
tert-butyl N-[(1S,2S)-2-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]carbamate
CID 90221638
(1S)-5-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)piperidin-1-yl]-7-[[1-(hydroxymethyl)cyclobutyl]amino]-1-oxo-2,3-dihydrothieno[3,2-b]pyridine-6-carbonitrile
CID 176868451
2-[4-[[(5R)-2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]-3-fluorophenyl]acetic acid
CID 178120870
(2R)-2-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol
CID 58117793
[1-[[(5S)-2-[4-(4-chlorophenyl)piperidin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868979

Frequently Asked Questions

What is the IUPAC name of [(3S)-8-[4-(4-chlorophenyl)piperidin-1-yl]-3-oxo-10-oxa-3λ4-thia-7,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-12-yl]methanol?
The IUPAC name of [(3S)-8-[4-(4-chlorophenyl)piperidin-1-yl]-3-oxo-10-oxa-3λ4-thia-7,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-12-yl]methanol (CID 176868019) is [(3S)-8-[4-(4-chlorophenyl)piperidin-1-yl]-3-oxo-10-oxa-3λ4-thia-7,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-12-yl]methanol.
What is the SMILES notation for [(3S)-8-[4-(4-chlorophenyl)piperidin-1-yl]-3-oxo-10-oxa-3λ4-thia-7,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-12-yl]methanol?
The canonical SMILES for [(3S)-8-[4-(4-chlorophenyl)piperidin-1-yl]-3-oxo-10-oxa-3λ4-thia-7,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-12-yl]methanol is O=[S@]1CCc2nc(N3CCC(c4ccc(Cl)cc4)CC3)c3c(c21)NC(CO)CO3.
What is the InChIKey of [(3S)-8-[4-(4-chlorophenyl)piperidin-1-yl]-3-oxo-10-oxa-3λ4-thia-7,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-12-yl]methanol?
The InChIKey is FDPOIXZBQZAJHV-GSJMWFLZSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c22-15-3-1-13(2-4-15)14-5-8-25(9-6-14)21-19-18(23-16(11-26)12-28-19)20-17(24-21)7-10-29(20)27/h1-4,14,16,23,26H,5-12H2/t16?,29-/m0/s1.
What are the key properties of [(3S)-8-[4-(4-chlorophenyl)piperidin-1-yl]-3-oxo-10-oxa-3λ4-thia-7,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-12-yl]methanol?
[(3S)-8-[4-(4-chlorophenyl)piperidin-1-yl]-3-oxo-10-oxa-3λ4-thia-7,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-12-yl]methanol has a molecular weight of 433.96 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-8-[4-(4-chlorophenyl)piperidin-1-yl]-3-oxo-10-oxa-3λ4-thia-7,13-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),7-trien-12-yl]methanol is sourced from PubChem (CID 176868019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).