6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine

C46H46ClF3N8O4S2 — CID 163201645

IUPAC6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1.O=S1(=O)CCN(c2ccc(CNc3ncnc4ccsc34)cc2)CC1
InChIInChI=1S/C29H28ClF3N4O2.C17H18N4O2S2/c1-2-25-27(37-18-22(30)7-12-26(37)35-25)28(38)34-17-19-3-8-23(9-4-19)36-15-13-21(14-16-36)20-5-10-24(11-6-20)39-29(31,32)33;22-25(23)9-6-21(7-10-25)14-3-1-13(2-4-14)11-18-17-16-15(5-8-24-16)19-12-20-17/h3-12,18,21H,2,13-17H2,1H3,(H,34,38);1-5,8,12H,6-7,9-11H2,(H,18,19,20)
InChIKeyAKCJXKHYTJSWNR-UHFFFAOYSA-N
MW931.51 g/mol
LogP9.30
Rot. Bonds11

About 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine

6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 163201645) has the molecular formula C46H46ClF3N8O4S2 and a molecular weight of 931.51 g/mol. Its IUPAC name is 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID163201645
Molecular FormulaC46H46ClF3N8O4S2
Molecular Weight931.51 g/mol
Exact Mass930.27
IUPAC Name6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1.O=S1(=O)CCN(c2ccc(CNc3ncnc4ccsc34)cc2)CC1
InChIInChI=1S/C29H28ClF3N4O2.C17H18N4O2S2/c1-2-25-27(37-18-22(30)7-12-26(37)35-25)28(38)34-17-19-3-8-23(9-4-19)36-15-13-21(14-16-36)20-5-10-24(11-6-20)39-29(31,32)33;22-25(23)9-6-21(7-10-25)14-3-1-13(2-4-14)11-18-17-16-15(5-8-24-16)19-12-20-17/h3-12,18,21H,2,13-17H2,1H3,(H,34,38);1-5,8,12H,6-7,9-11H2,(H,18,19,20)
InChIKeyAKCJXKHYTJSWNR-UHFFFAOYSA-N
XLogP9.30
TPSA134.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.51
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine (CID 163201645) is 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine is CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1.O=S1(=O)CCN(c2ccc(CNc3ncnc4ccsc34)cc2)CC1.
What is the InChIKey of 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is AKCJXKHYTJSWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O2.C17H18N4O2S2/c1-2-25-27(37-18-22(30)7-12-26(37)35-25)28(38)34-17-19-3-8-23(9-4-19)36-15-13-21(14-16-36)20-5-10-24(11-6-20)39-29(31,32)33;22-25(23)9-6-21(7-10-25)14-3-1-13(2-4-14)11-18-17-16-15(5-8-24-16)19-12-20-17/h3-12,18,21H,2,13-17H2,1H3,(H,34,38);1-5,8,12H,6-7,9-11H2,(H,18,19,20).
What are the key properties of 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine?
6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 931.51 g/mol, XLogP of 9.30, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide;N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 163201645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).