N-[3-[5-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide

C34H32ClN7O5S2 — CID 170561097

IUPACN-[3-[5-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c(C(=O)Nc3cccc(Sc4cnc(N5CCC6(CC5)Cc5ncsc5[C@H]6N)cn4)c3Cl)c2O)ccc1O
InChIInChI=1S/C34H32ClN7O5S2/c1-41-16-19(18-6-7-22(43)23(12-18)47-2)29(44)27(33(41)46)32(45)40-20-4-3-5-24(28(20)35)49-26-15-37-25(14-38-26)42-10-8-34(9-11-42)13-21-30(31(34)36)48-17-39-21/h3-7,12,14-17,31,43-44H,8-11,13,36H2,1-2H3,(H,40,45)/t31-/m1/s1
InChIKeyYHWXSIPVRBVBPM-WJOKGBTCSA-N
MW718.26 g/mol
LogP5.62
Rot. Bonds7

About N-[3-[5-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide

N-[3-[5-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide (PubChem CID 170561097) has the molecular formula C34H32ClN7O5S2 and a molecular weight of 718.26 g/mol. Its IUPAC name is N-[3-[5-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide
PubChem CID170561097
Molecular FormulaC34H32ClN7O5S2
Molecular Weight718.26 g/mol
Exact Mass717.16
IUPAC NameN-[3-[5-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c(C(=O)Nc3cccc(Sc4cnc(N5CCC6(CC5)Cc5ncsc5[C@H]6N)cn4)c3Cl)c2O)ccc1O
InChIInChI=1S/C34H32ClN7O5S2/c1-41-16-19(18-6-7-22(43)23(12-18)47-2)29(44)27(33(41)46)32(45)40-20-4-3-5-24(28(20)35)49-26-15-37-25(14-38-26)42-10-8-34(9-11-42)13-21-30(31(34)36)48-17-39-21/h3-7,12,14-17,31,43-44H,8-11,13,36H2,1-2H3,(H,40,45)/t31-/m1/s1
InChIKeyYHWXSIPVRBVBPM-WJOKGBTCSA-N
XLogP5.62
TPSA168.72 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.26
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze N-[3-[5-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[3-[5-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide (CID 170561097) is N-[3-[5-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[3-[5-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[3-[5-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide is COc1cc(-c2cn(C)c(=O)c(C(=O)Nc3cccc(Sc4cnc(N5CCC6(CC5)Cc5ncsc5[C@H]6N)cn4)c3Cl)c2O)ccc1O.
What is the InChIKey of N-[3-[5-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide?
The InChIKey is YHWXSIPVRBVBPM-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H32ClN7O5S2/c1-41-16-19(18-6-7-22(43)23(12-18)47-2)29(44)27(33(41)46)32(45)40-20-4-3-5-24(28(20)35)49-26-15-37-25(14-38-26)42-10-8-34(9-11-42)13-21-30(31(34)36)48-17-39-21/h3-7,12,14-17,31,43-44H,8-11,13,36H2,1-2H3,(H,40,45)/t31-/m1/s1.
What are the key properties of N-[3-[5-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide?
N-[3-[5-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 718.26 g/mol, XLogP of 5.62, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(6S)-6-aminospiro[4,6-dihydrocyclopenta[d][1,3]thiazole-5,4'-piperidine]-1'-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-4-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 170561097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).