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

C17H20N4OS — CID 71939552

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(CCC(=O)Nc2sc3c(c2C#N)CCCCC3)cn1
InChIInChI=1S/C17H20N4OS/c1-21-11-12(10-19-21)7-8-16(22)20-17-14(9-18)13-5-3-2-4-6-15(13)23-17/h10-11H,2-8H2,1H3,(H,20,22)
InChIKeyCRGQAFUVKOEBCP-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.19
Rot. Bonds4

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

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(1-methylpyrazol-4-yl)propanamide (PubChem CID 71939552) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(1-methylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(1-methylpyrazol-4-yl)propanamide
PubChem CID71939552
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(1-methylpyrazol-4-yl)propanamide
SMILESCn1cc(CCC(=O)Nc2sc3c(c2C#N)CCCCC3)cn1
InChIInChI=1S/C17H20N4OS/c1-21-11-12(10-19-21)7-8-16(22)20-17-14(9-18)13-5-3-2-4-6-15(13)23-17/h10-11H,2-8H2,1H3,(H,20,22)
InChIKeyCRGQAFUVKOEBCP-UHFFFAOYSA-N
XLogP3.19
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
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CID 19591053
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methylphenyl)propanamide
CID 57399213
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-iodopyrazol-1-yl)acetamide
CID 5295797
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CID 19474791
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)heptanamide
CID 3334122
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(dipropylamino)propanamide
CID 34599896
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexanamide
CID 4134135
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide
CID 3447666
2-(azocan-1-yl)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 8583837
2-(azepan-1-ium-1-yl)-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(1-methylpyrazol-4-yl)propanamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(1-methylpyrazol-4-yl)propanamide (CID 71939552) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(1-methylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(1-methylpyrazol-4-yl)propanamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(1-methylpyrazol-4-yl)propanamide is Cn1cc(CCC(=O)Nc2sc3c(c2C#N)CCCCC3)cn1.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(1-methylpyrazol-4-yl)propanamide?
The InChIKey is CRGQAFUVKOEBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-21-11-12(10-19-21)7-8-16(22)20-17-14(9-18)13-5-3-2-4-6-15(13)23-17/h10-11H,2-8H2,1H3,(H,20,22).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(1-methylpyrazol-4-yl)propanamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(1-methylpyrazol-4-yl)propanamide has a molecular weight of 328.44 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 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)-3-(1-methylpyrazol-4-yl)propanamide is sourced from PubChem (CID 71939552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).