ethyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidine-3-carboxylate

C24H24N4O3S2 — CID 142149213

IUPACethyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)c#cc2C)C1
InChIInChI=1S/C24H24N4O3S2/c1-3-31-23(30)17-7-6-12-28(15-17)22(29)19-13-18(10-9-16(19)2)32-21-14-26-24(33-21)27-20-8-4-5-11-25-20/h4-5,8,11,13-14,17H,3,6-7,12,15H2,1-2H3,(H,25,26,27)
InChIKeyKBIGFJDFUOACLE-UHFFFAOYSA-N
MW480.62 g/mol
LogP4.76
Rot. Bonds7

About ethyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidine-3-carboxylate

ethyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidine-3-carboxylate (PubChem CID 142149213) has the molecular formula C24H24N4O3S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is ethyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidine-3-carboxylate
PubChem CID142149213
Molecular FormulaC24H24N4O3S2
Molecular Weight480.62 g/mol
Exact Mass480.13
IUPAC Nameethyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)c#cc2C)C1
InChIInChI=1S/C24H24N4O3S2/c1-3-31-23(30)17-7-6-12-28(15-17)22(29)19-13-18(10-9-16(19)2)32-21-14-26-24(33-21)27-20-8-4-5-11-25-20/h4-5,8,11,13-14,17H,3,6-7,12,15H2,1-2H3,(H,25,26,27)
InChIKeyKBIGFJDFUOACLE-UHFFFAOYSA-N
XLogP4.76
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]-pyrrolidin-1-ylmethanone
CID 20635285
ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 81338802
ethyl (3S)-1-(4-chloropyridine-3-carbonyl)piperidine-3-carboxylate
CID 103873858
ethyl 1-[2-(methylamino)benzoyl]piperidine-3-carboxylate
CID 61377643
ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
CID 81338642
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl 1-[6-(cyclopropylamino)pyridine-2-carbonyl]piperidine-3-carboxylate
CID 84571140
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981
ethyl 3-(pyridin-2-ylcarbamoyl)piperidine-1-carboxylate
CID 46578071
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidine-3-carboxylate (CID 142149213) is ethyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc(Sc3cnc(Nc4ccccn4)s3)c#cc2C)C1.
What is the InChIKey of ethyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidine-3-carboxylate?
The InChIKey is KBIGFJDFUOACLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S2/c1-3-31-23(30)17-7-6-12-28(15-17)22(29)19-13-18(10-9-16(19)2)32-21-14-26-24(33-21)27-20-8-4-5-11-25-20/h4-5,8,11,13-14,17H,3,6-7,12,15H2,1-2H3,(H,25,26,27).
What are the key properties of ethyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidine-3-carboxylate?
ethyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidine-3-carboxylate has a molecular weight of 480.62 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-methyl-5-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 142149213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).