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N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-thiaspiro[2.5]octane-2-carboxamide

C22H29ClFNOS — CID 170581270

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-thiaspiro[2.5]octane-2-carboxamide
SMILESCc1ccc(F)c(C(NC(=O)C2CC23CCSCC3)C2(C)CCCC2)c1Cl
InChIInChI=1S/C22H29ClFNOS/c1-14-5-6-16(24)17(18(14)23)19(21(2)7-3-4-8-21)25-20(26)15-13-22(15)9-11-27-12-10-22/h5-6,15,19H,3-4,7-13H2,1-2H3,(H,25,26)
InChIKeyMFDJEPNSRUZTQB-UHFFFAOYSA-N
MW410.00 g/mol
LogP6.06
Rot. Bonds4

About N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-thiaspiro[2.5]octane-2-carboxamide

N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-thiaspiro[2.5]octane-2-carboxamide (PubChem CID 170581270) has the molecular formula C22H29ClFNOS and a molecular weight of 410.00 g/mol. Its IUPAC name is N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-thiaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-thiaspiro[2.5]octane-2-carboxamide
PubChem CID170581270
Molecular FormulaC22H29ClFNOS
Molecular Weight410.00 g/mol
Exact Mass409.16
IUPAC NameN-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-thiaspiro[2.5]octane-2-carboxamide
SMILESCc1ccc(F)c(C(NC(=O)C2CC23CCSCC3)C2(C)CCCC2)c1Cl
InChIInChI=1S/C22H29ClFNOS/c1-14-5-6-16(24)17(18(14)23)19(21(2)7-3-4-8-21)25-20(26)15-13-22(15)9-11-27-12-10-22/h5-6,15,19H,3-4,7-13H2,1-2H3,(H,25,26)
InChIKeyMFDJEPNSRUZTQB-UHFFFAOYSA-N
XLogP6.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.00
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-thiaspiro[2.5]octane-2-carboxamide?
The IUPAC name of N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-thiaspiro[2.5]octane-2-carboxamide (CID 170581270) is N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-thiaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-thiaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-thiaspiro[2.5]octane-2-carboxamide is Cc1ccc(F)c(C(NC(=O)C2CC23CCSCC3)C2(C)CCCC2)c1Cl.
What is the InChIKey of N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-thiaspiro[2.5]octane-2-carboxamide?
The InChIKey is MFDJEPNSRUZTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClFNOS/c1-14-5-6-16(24)17(18(14)23)19(21(2)7-3-4-8-21)25-20(26)15-13-22(15)9-11-27-12-10-22/h5-6,15,19H,3-4,7-13H2,1-2H3,(H,25,26).
What are the key properties of N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-thiaspiro[2.5]octane-2-carboxamide?
N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-thiaspiro[2.5]octane-2-carboxamide has a molecular weight of 410.00 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluoro-3-methylphenyl)-(1-methylcyclopentyl)methyl]-6-thiaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 170581270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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