N-[4-[4-(dimethylamino)piperidine-1-carbonyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide

C24H25F3N4O3S — CID 172559955

IUPACN-[4-[4-(dimethylamino)piperidine-1-carbonyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
SMILESCc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(C(=O)N2CCC(N(C)C)CC2)cs1
InChIInChI=1S/C24H25F3N4O3S/c1-14-18(12-20(34-14)15-5-4-6-16(11-15)24(25,26)27)21(32)29-23-28-19(13-35-23)22(33)31-9-7-17(8-10-31)30(2)3/h4-6,11-13,17H,7-10H2,1-3H3,(H,28,29,32)
InChIKeyICHRMTJFPGAYOH-UHFFFAOYSA-N
MW506.55 g/mol
LogP5.15
Rot. Bonds5

About N-[4-[4-(dimethylamino)piperidine-1-carbonyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide

N-[4-[4-(dimethylamino)piperidine-1-carbonyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide (PubChem CID 172559955) has the molecular formula C24H25F3N4O3S and a molecular weight of 506.55 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)piperidine-1-carbonyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(dimethylamino)piperidine-1-carbonyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
PubChem CID172559955
Molecular FormulaC24H25F3N4O3S
Molecular Weight506.55 g/mol
Exact Mass506.16
IUPAC NameN-[4-[4-(dimethylamino)piperidine-1-carbonyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
SMILESCc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(C(=O)N2CCC(N(C)C)CC2)cs1
InChIInChI=1S/C24H25F3N4O3S/c1-14-18(12-20(34-14)15-5-4-6-16(11-15)24(25,26)27)21(32)29-23-28-19(13-35-23)22(33)31-9-7-17(8-10-31)30(2)3/h4-6,11-13,17H,7-10H2,1-3H3,(H,28,29,32)
InChIKeyICHRMTJFPGAYOH-UHFFFAOYSA-N
XLogP5.15
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dimethylamino)piperidine-1-carbonyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide?
The IUPAC name of N-[4-[4-(dimethylamino)piperidine-1-carbonyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide (CID 172559955) is N-[4-[4-(dimethylamino)piperidine-1-carbonyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide.
What is the SMILES notation for N-[4-[4-(dimethylamino)piperidine-1-carbonyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide?
The canonical SMILES for N-[4-[4-(dimethylamino)piperidine-1-carbonyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide is Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(C(=O)N2CCC(N(C)C)CC2)cs1.
What is the InChIKey of N-[4-[4-(dimethylamino)piperidine-1-carbonyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide?
The InChIKey is ICHRMTJFPGAYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O3S/c1-14-18(12-20(34-14)15-5-4-6-16(11-15)24(25,26)27)21(32)29-23-28-19(13-35-23)22(33)31-9-7-17(8-10-31)30(2)3/h4-6,11-13,17H,7-10H2,1-3H3,(H,28,29,32).
What are the key properties of N-[4-[4-(dimethylamino)piperidine-1-carbonyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide?
N-[4-[4-(dimethylamino)piperidine-1-carbonyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide has a molecular weight of 506.55 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(dimethylamino)piperidine-1-carbonyl]-1,3-thiazol-2-yl]-2-methyl-5-[3-(trifluoromethyl)phenyl]furan-3-carboxamide is sourced from PubChem (CID 172559955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).