N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-hydroxybutyl(methyl)amino]propanamide

C18H27N3O2S — CID 111496764

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-hydroxybutyl(methyl)amino]propanamide
SMILESCC(O)CCN(C)C(C)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C18H27N3O2S/c1-12(22)9-10-21(3)13(2)17(23)20-18-15(11-19)14-7-5-4-6-8-16(14)24-18/h12-13,22H,4-10H2,1-3H3,(H,20,23)
InChIKeySSFDAVFNMDHKAJ-UHFFFAOYSA-N
MW349.50 g/mol
LogP2.92
Rot. Bonds6

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-hydroxybutyl(methyl)amino]propanamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-hydroxybutyl(methyl)amino]propanamide (PubChem CID 111496764) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-hydroxybutyl(methyl)amino]propanamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-hydroxybutyl(methyl)amino]propanamide
PubChem CID111496764
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-hydroxybutyl(methyl)amino]propanamide
SMILESCC(O)CCN(C)C(C)C(=O)Nc1sc2c(c1C#N)CCCCC2
InChIInChI=1S/C18H27N3O2S/c1-12(22)9-10-21(3)13(2)17(23)20-18-15(11-19)14-7-5-4-6-8-16(14)24-18/h12-13,22H,4-10H2,1-3H3,(H,20,23)
InChIKeySSFDAVFNMDHKAJ-UHFFFAOYSA-N
XLogP2.92
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 24506948
(2R)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 9494928
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122
2-amino-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pentanamide
CID 61260035
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide
CID 71888451
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxypropanamide
CID 113225461
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 9050116
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(dipropylamino)propanamide
CID 34599896
(2S)-2-benzylsulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 9459480
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(3-methylpiperidin-1-yl)propanamide
CID 24506599
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(ethylamino)-2-methylpropanamide
CID 62839281
2-(aminomethyl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methylbutanamide
CID 65229189

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-hydroxybutyl(methyl)amino]propanamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-hydroxybutyl(methyl)amino]propanamide (CID 111496764) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-hydroxybutyl(methyl)amino]propanamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-hydroxybutyl(methyl)amino]propanamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-hydroxybutyl(methyl)amino]propanamide is CC(O)CCN(C)C(C)C(=O)Nc1sc2c(c1C#N)CCCCC2.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-hydroxybutyl(methyl)amino]propanamide?
The InChIKey is SSFDAVFNMDHKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-12(22)9-10-21(3)13(2)17(23)20-18-15(11-19)14-7-5-4-6-8-16(14)24-18/h12-13,22H,4-10H2,1-3H3,(H,20,23).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-hydroxybutyl(methyl)amino]propanamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-hydroxybutyl(methyl)amino]propanamide has a molecular weight of 349.50 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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)-2-[3-hydroxybutyl(methyl)amino]propanamide is sourced from PubChem (CID 111496764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).