ethyl (2S)-1-[2-[[4-[(2S)-butan-2-yl]-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]piperidine-2-carboxylate

C25H35N3O4S2 — CID 39968441

IUPACethyl (2S)-1-[2-[[4-[(2S)-butan-2-yl]-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1C(=O)CSc1nc2sc3c(c2c(=O)n1[C@@H](C)CC)CCCCC3
InChIInChI=1S/C25H35N3O4S2/c1-4-16(3)28-23(30)21-17-11-7-6-8-13-19(17)34-22(21)26-25(28)33-15-20(29)27-14-10-9-12-18(27)24(31)32-5-2/h16,18H,4-15H2,1-3H3/t16-,18-/m0/s1
InChIKeyPWQDIHOOIHWTJU-WMZOPIPTSA-N
MW505.71 g/mol
LogP4.73
Rot. Bonds7

About ethyl (2S)-1-[2-[[4-[(2S)-butan-2-yl]-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]piperidine-2-carboxylate

ethyl (2S)-1-[2-[[4-[(2S)-butan-2-yl]-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]piperidine-2-carboxylate (PubChem CID 39968441) has the molecular formula C25H35N3O4S2 and a molecular weight of 505.71 g/mol. Its IUPAC name is ethyl (2S)-1-[2-[[4-[(2S)-butan-2-yl]-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[2-[[4-[(2S)-butan-2-yl]-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]piperidine-2-carboxylate
PubChem CID39968441
Molecular FormulaC25H35N3O4S2
Molecular Weight505.71 g/mol
Exact Mass505.21
IUPAC Nameethyl (2S)-1-[2-[[4-[(2S)-butan-2-yl]-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1C(=O)CSc1nc2sc3c(c2c(=O)n1[C@@H](C)CC)CCCCC3
InChIInChI=1S/C25H35N3O4S2/c1-4-16(3)28-23(30)21-17-11-7-6-8-13-19(17)34-22(21)26-25(28)33-15-20(29)27-14-10-9-12-18(27)24(31)32-5-2/h16,18H,4-15H2,1-3H3/t16-,18-/m0/s1
InChIKeyPWQDIHOOIHWTJU-WMZOPIPTSA-N
XLogP4.73
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.71
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2S)-1-[2-[[4-[(2S)-butan-2-yl]-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]piperidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4810249
3-ethyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 78670233
11-ethyl-10-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1169455
diethyl 2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanedioate
CID 3135960
(2S)-1-[2-(5,6-dimethyl-4-oxo-3-propan-2-ylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-2-carboxamide
CID 8807473
5-[(4-butan-2-yl-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)sulfanyl]pentanenitrile
CID 112774293
10-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7558073
ethyl (14R)-16-oxo-8-thia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-triene-14-carboxylate
CID 26342275
4-butan-2-yl-5-[(1-methylpyrazol-4-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 112771165
ethyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 912961
3-(2,5-dimethylphenyl)-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2550329
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2481736

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[2-[[4-[(2S)-butan-2-yl]-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[2-[[4-[(2S)-butan-2-yl]-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]piperidine-2-carboxylate (CID 39968441) is ethyl (2S)-1-[2-[[4-[(2S)-butan-2-yl]-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[2-[[4-[(2S)-butan-2-yl]-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[2-[[4-[(2S)-butan-2-yl]-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]piperidine-2-carboxylate is CCOC(=O)[C@@H]1CCCCN1C(=O)CSc1nc2sc3c(c2c(=O)n1[C@@H](C)CC)CCCCC3.
What is the InChIKey of ethyl (2S)-1-[2-[[4-[(2S)-butan-2-yl]-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]piperidine-2-carboxylate?
The InChIKey is PWQDIHOOIHWTJU-WMZOPIPTSA-N. The full InChI is InChI=1S/C25H35N3O4S2/c1-4-16(3)28-23(30)21-17-11-7-6-8-13-19(17)34-22(21)26-25(28)33-15-20(29)27-14-10-9-12-18(27)24(31)32-5-2/h16,18H,4-15H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of ethyl (2S)-1-[2-[[4-[(2S)-butan-2-yl]-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]piperidine-2-carboxylate?
ethyl (2S)-1-[2-[[4-[(2S)-butan-2-yl]-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]piperidine-2-carboxylate has a molecular weight of 505.71 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[2-[[4-[(2S)-butan-2-yl]-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 39968441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).