(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

C23H24N4O3S2 — CID 41111691

IUPAC(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(Cc2nnc(S[C@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)o2)cc1
InChIInChI=1S/C23H24N4O3S2/c1-14(21(28)25-22-18(13-24)17-6-4-3-5-7-19(17)32-22)31-23-27-26-20(30-23)12-15-8-10-16(29-2)11-9-15/h8-11,14H,3-7,12H2,1-2H3,(H,25,28)/t14-/m1/s1
InChIKeyILCRLESUMRGXMB-CQSZACIVSA-N
MW468.60 g/mol
LogP4.99
Rot. Bonds7

About (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (PubChem CID 41111691) has the molecular formula C23H24N4O3S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
PubChem CID41111691
Molecular FormulaC23H24N4O3S2
Molecular Weight468.60 g/mol
Exact Mass468.13
IUPAC Name(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(Cc2nnc(S[C@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)o2)cc1
InChIInChI=1S/C23H24N4O3S2/c1-14(21(28)25-22-18(13-24)17-6-4-3-5-7-19(17)32-22)31-23-27-26-20(30-23)12-15-8-10-16(29-2)11-9-15/h8-11,14H,3-7,12H2,1-2H3,(H,25,28)/t14-/m1/s1
InChIKeyILCRLESUMRGXMB-CQSZACIVSA-N
XLogP4.99
TPSA101.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 40813010
(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(1R)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 41089420
(2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(1S)-1-(2-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 25400850
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CID 17392319
N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
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CID 41189030
(2S)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888644
(2S)-2-benzylsulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 9459480
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351
(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977960
ethyl 2-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42087998

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide (CID 41111691) is (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is COc1ccc(Cc2nnc(S[C@H](C)C(=O)Nc3sc4c(c3C#N)CCCCC4)o2)cc1.
What is the InChIKey of (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is ILCRLESUMRGXMB-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24N4O3S2/c1-14(21(28)25-22-18(13-24)17-6-4-3-5-7-19(17)32-22)31-23-27-26-20(30-23)12-15-8-10-16(29-2)11-9-15/h8-11,14H,3-7,12H2,1-2H3,(H,25,28)/t14-/m1/s1.
What are the key properties of (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide?
(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 468.60 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 41111691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).