N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide

C24H29F3N2O3S2 — CID 15951938

IUPACN-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide
SMILESO=C(NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1)c1cc2sccc2nc1C(F)(F)F
InChIInChI=1S/C24H29F3N2O3S2/c25-24(26,27)21-18(11-20-19(29-21)7-10-33-20)22(30)28-14-23(12-15-1-2-15)8-5-17(6-9-23)34(31,32)13-16-3-4-16/h7,10-11,15-17H,1-6,8-9,12-14H2,(H,28,30)
InChIKeySCLNVGBLSKPXGH-UHFFFAOYSA-N
MW514.64 g/mol
LogP5.60
Rot. Bonds8

About N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide

N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide (PubChem CID 15951938) has the molecular formula C24H29F3N2O3S2 and a molecular weight of 514.64 g/mol. Its IUPAC name is N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide
PubChem CID15951938
Molecular FormulaC24H29F3N2O3S2
Molecular Weight514.64 g/mol
Exact Mass514.16
IUPAC NameN-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide
SMILESO=C(NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1)c1cc2sccc2nc1C(F)(F)F
InChIInChI=1S/C24H29F3N2O3S2/c25-24(26,27)21-18(11-20-19(29-21)7-10-33-20)22(30)28-14-23(12-15-1-2-15)8-5-17(6-9-23)34(31,32)13-16-3-4-16/h7,10-11,15-17H,1-6,8-9,12-14H2,(H,28,30)
InChIKeySCLNVGBLSKPXGH-UHFFFAOYSA-N
XLogP5.60
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide?
The IUPAC name of N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide (CID 15951938) is N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide is O=C(NCC1(CC2CC2)CCC(S(=O)(=O)CC2CC2)CC1)c1cc2sccc2nc1C(F)(F)F.
What is the InChIKey of N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide?
The InChIKey is SCLNVGBLSKPXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O3S2/c25-24(26,27)21-18(11-20-19(29-21)7-10-33-20)22(30)28-14-23(12-15-1-2-15)8-5-17(6-9-23)34(31,32)13-16-3-4-16/h7,10-11,15-17H,1-6,8-9,12-14H2,(H,28,30).
What are the key properties of N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide?
N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide has a molecular weight of 514.64 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(cyclopropylmethyl)-4-(cyclopropylmethylsulfonyl)cyclohexyl]methyl]-5-(trifluoromethyl)thieno[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 15951938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).