N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propanamide

C23H28N4O2S2 — CID 55915522

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propanamide
SMILESCc1ccc(C(=O)N2CCN(CCC(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)s1
InChIInChI=1S/C23H28N4O2S2/c1-16-7-8-20(30-16)23(29)27-13-11-26(12-14-27)10-9-21(28)25-22-18(15-24)17-5-3-2-4-6-19(17)31-22/h7-8H,2-6,9-14H2,1H3,(H,25,28)
InChIKeySWCSUZNZUMEPAB-UHFFFAOYSA-N
MW456.64 g/mol
LogP4.05
Rot. Bonds5

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propanamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propanamide (PubChem CID 55915522) has the molecular formula C23H28N4O2S2 and a molecular weight of 456.64 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propanamide
PubChem CID55915522
Molecular FormulaC23H28N4O2S2
Molecular Weight456.64 g/mol
Exact Mass456.17
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propanamide
SMILESCc1ccc(C(=O)N2CCN(CCC(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)s1
InChIInChI=1S/C23H28N4O2S2/c1-16-7-8-20(30-16)23(29)27-13-11-26(12-14-27)10-9-21(28)25-22-18(15-24)17-5-3-2-4-6-19(17)31-22/h7-8H,2-6,9-14H2,1H3,(H,25,28)
InChIKeySWCSUZNZUMEPAB-UHFFFAOYSA-N
XLogP4.05
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-N,N-diethylpiperazine-1-carboxamide
CID 37193300
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazin-1-yl)propanamide;oxalic acid
CID 45042536
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-phenylpiperazin-1-yl)propanamide
CID 8688142
3-[4-(4-acetylphenyl)piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 55354571
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 3916553
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 8703871
3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 55504345
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propanamide
CID 112826194
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 78827690
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propanamide
CID 112798733
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 8546057
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]propanamide
CID 24589352

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propanamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propanamide (CID 55915522) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propanamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propanamide is Cc1ccc(C(=O)N2CCN(CCC(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)s1.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propanamide?
The InChIKey is SWCSUZNZUMEPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S2/c1-16-7-8-20(30-16)23(29)27-13-11-26(12-14-27)10-9-21(28)25-22-18(15-24)17-5-3-2-4-6-19(17)31-22/h7-8H,2-6,9-14H2,1H3,(H,25,28).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propanamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propanamide has a molecular weight of 456.64 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 55915522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).