1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide

C28H32N4O2S2 — CID 2375460

IUPAC1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
SMILESN#Cc1c(NC(=O)C2CCC(C(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)sc2c1CCCCC2
InChIInChI=1S/C28H32N4O2S2/c29-15-21-19-7-3-1-5-9-23(19)35-27(21)31-25(33)17-11-13-18(14-12-17)26(34)32-28-22(16-30)20-8-4-2-6-10-24(20)36-28/h17-18H,1-14H2,(H,31,33)(H,32,34)
InChIKeyPSBOGTQUJGYGKF-UHFFFAOYSA-N
MW520.72 g/mol
LogP6.47
Rot. Bonds4

About 1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide

1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide (PubChem CID 2375460) has the molecular formula C28H32N4O2S2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
PubChem CID2375460
Molecular FormulaC28H32N4O2S2
Molecular Weight520.72 g/mol
Exact Mass520.20
IUPAC Name1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
SMILESN#Cc1c(NC(=O)C2CCC(C(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)sc2c1CCCCC2
InChIInChI=1S/C28H32N4O2S2/c29-15-21-19-7-3-1-5-9-23(19)35-27(21)31-25(33)17-11-13-18(14-12-17)26(34)32-28-22(16-30)20-8-4-2-6-10-24(20)36-28/h17-18H,1-14H2,(H,31,33)(H,32,34)
InChIKeyPSBOGTQUJGYGKF-UHFFFAOYSA-N
XLogP6.47
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide with MolForge

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)cyclobutanecarboxamide
CID 17172917
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexanecarboxamide
CID 847352
4-amino-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)cyclohexane-1-carboxamide
CID 61260760
(3R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 95568336
3-amino-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)cyclopentane-1-carboxamide
CID 66009829
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]cyclopentanecarboxamide
CID 2222044
(2R)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)oxolane-2-carboxamide
CID 903158
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 6473263
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)acetate
CID 71896880
trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2146215
(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide
CID 673629

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide (CID 2375460) is 1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide is N#Cc1c(NC(=O)C2CCC(C(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)sc2c1CCCCC2.
What is the InChIKey of 1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide?
The InChIKey is PSBOGTQUJGYGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2S2/c29-15-21-19-7-3-1-5-9-23(19)35-27(21)31-25(33)17-11-13-18(14-12-17)26(34)32-28-22(16-30)20-8-4-2-6-10-24(20)36-28/h17-18H,1-14H2,(H,31,33)(H,32,34).
What are the key properties of 1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide?
1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide has a molecular weight of 520.72 g/mol, XLogP of 6.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 2375460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).