N-cycloheptyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide

C19H27NO2S2 — CID 18832086

IUPACN-cycloheptyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
SMILESCc1c(C(=O)NC2CCCCCC2)oc2c1C1(CCC2)SCCS1
InChIInChI=1S/C19H27NO2S2/c1-13-16-15(9-6-10-19(16)23-11-12-24-19)22-17(13)18(21)20-14-7-4-2-3-5-8-14/h14H,2-12H2,1H3,(H,20,21)
InChIKeyDPKSRPYIMOMQFM-UHFFFAOYSA-N
MW365.56 g/mol
LogP5.01
Rot. Bonds2

About N-cycloheptyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide

N-cycloheptyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (PubChem CID 18832086) has the molecular formula C19H27NO2S2 and a molecular weight of 365.56 g/mol. Its IUPAC name is N-cycloheptyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
PubChem CID18832086
Molecular FormulaC19H27NO2S2
Molecular Weight365.56 g/mol
Exact Mass365.15
IUPAC NameN-cycloheptyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
SMILESCc1c(C(=O)NC2CCCCCC2)oc2c1C1(CCC2)SCCS1
InChIInChI=1S/C19H27NO2S2/c1-13-16-15(9-6-10-19(16)23-11-12-24-19)22-17(13)18(21)20-14-7-4-2-3-5-8-14/h14H,2-12H2,1H3,(H,20,21)
InChIKeyDPKSRPYIMOMQFM-UHFFFAOYSA-N
XLogP5.01
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The IUPAC name of N-cycloheptyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (CID 18832086) is N-cycloheptyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide.
What is the SMILES notation for N-cycloheptyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The canonical SMILES for N-cycloheptyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is Cc1c(C(=O)NC2CCCCCC2)oc2c1C1(CCC2)SCCS1.
What is the InChIKey of N-cycloheptyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The InChIKey is DPKSRPYIMOMQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2S2/c1-13-16-15(9-6-10-19(16)23-11-12-24-19)22-17(13)18(21)20-14-7-4-2-3-5-8-14/h14H,2-12H2,1H3,(H,20,21).
What are the key properties of N-cycloheptyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
N-cycloheptyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide has a molecular weight of 365.56 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is sourced from PubChem (CID 18832086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).