5-[bis[(2S)-2-hydroxypropyl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C22H27ClN4O3S — CID 28913495

IUPAC5-[bis[(2S)-2-hydroxypropyl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESC[C@H](O)CN(C[C@H](C)O)c1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CCN(C)C3
InChIInChI=1S/C22H27ClN4O3S/c1-13(28)10-26(11-14(2)29)22-24-20-19(17-7-8-25(3)12-18(17)31-20)21(30)27(22)16-6-4-5-15(23)9-16/h4-6,9,13-14,28-29H,7-8,10-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyZBPCTNGCKPUVSG-KBPBESRZSA-N
MW463.00 g/mol
LogP2.66
Rot. Bonds6

About 5-[bis[(2S)-2-hydroxypropyl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

5-[bis[(2S)-2-hydroxypropyl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 28913495) has the molecular formula C22H27ClN4O3S and a molecular weight of 463.00 g/mol. Its IUPAC name is 5-[bis[(2S)-2-hydroxypropyl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-[bis[(2S)-2-hydroxypropyl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID28913495
Molecular FormulaC22H27ClN4O3S
Molecular Weight463.00 g/mol
Exact Mass462.15
IUPAC Name5-[bis[(2S)-2-hydroxypropyl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESC[C@H](O)CN(C[C@H](C)O)c1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CCN(C)C3
InChIInChI=1S/C22H27ClN4O3S/c1-13(28)10-26(11-14(2)29)22-24-20-19(17-7-8-25(3)12-18(17)31-20)21(30)27(22)16-6-4-5-15(23)9-16/h4-6,9,13-14,28-29H,7-8,10-12H2,1-3H3/t13-,14-/m0/s1
InChIKeyZBPCTNGCKPUVSG-KBPBESRZSA-N
XLogP2.66
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[bis[(2S)-2-hydroxypropyl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

5-[bis(2-hydroxypropyl)amino]-4-(4-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 5038699
5-(butan-2-ylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 4320097
4-(3-chlorophenyl)-11-methyl-5-piperidin-1-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3996058
5-(butylamino)-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2012002
4-(3-chlorophenyl)-5-(1,3-dioxolan-2-ylmethylsulfanyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3875737
4-(3-chlorophenyl)-11-methyl-5-(2-phenoxyethylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 4026547
4-(4-chlorophenyl)-11-methyl-5-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2020989
5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-11-methyl-4-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 3127166
N-(3-chlorophenyl)-2-[[11-methyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 18849341
4-(4-chlorophenyl)-11-methyl-5-piperidin-1-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2032419
7-(3-chlorophenyl)-3,13-dimethyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 2015289
4-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22464714

Frequently Asked Questions

What is the IUPAC name of 5-[bis[(2S)-2-hydroxypropyl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-[bis[(2S)-2-hydroxypropyl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 28913495) is 5-[bis[(2S)-2-hydroxypropyl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-[bis[(2S)-2-hydroxypropyl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-[bis[(2S)-2-hydroxypropyl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is C[C@H](O)CN(C[C@H](C)O)c1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CCN(C)C3.
What is the InChIKey of 5-[bis[(2S)-2-hydroxypropyl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is ZBPCTNGCKPUVSG-KBPBESRZSA-N. The full InChI is InChI=1S/C22H27ClN4O3S/c1-13(28)10-26(11-14(2)29)22-24-20-19(17-7-8-25(3)12-18(17)31-20)21(30)27(22)16-6-4-5-15(23)9-16/h4-6,9,13-14,28-29H,7-8,10-12H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 5-[bis[(2S)-2-hydroxypropyl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
5-[bis[(2S)-2-hydroxypropyl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 463.00 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis[(2S)-2-hydroxypropyl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 28913495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).