3-amino-5-chloro-N-[6-[4-(4-chlorophenyl)piperidin-1-yl]hexyl]-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide

C27H34Cl2N4O2S — CID 90645308

IUPAC3-amino-5-chloro-N-[6-[4-(4-chlorophenyl)piperidin-1-yl]hexyl]-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1nc2sc(C(=O)NCCCCCCN3CCC(c4ccc(Cl)cc4)CC3)c(N)c2c(C)c1Cl
InChIInChI=1S/C27H34Cl2N4O2S/c1-17-21-23(30)24(36-27(21)32-26(35-2)22(17)29)25(34)31-13-5-3-4-6-14-33-15-11-19(12-16-33)18-7-9-20(28)10-8-18/h7-10,19H,3-6,11-16,30H2,1-2H3,(H,31,34)
InChIKeyVDABMKZNXMFUQE-UHFFFAOYSA-N
MW549.57 g/mol
LogP6.67
Rot. Bonds10

About 3-amino-5-chloro-N-[6-[4-(4-chlorophenyl)piperidin-1-yl]hexyl]-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-5-chloro-N-[6-[4-(4-chlorophenyl)piperidin-1-yl]hexyl]-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 90645308) has the molecular formula C27H34Cl2N4O2S and a molecular weight of 549.57 g/mol. Its IUPAC name is 3-amino-5-chloro-N-[6-[4-(4-chlorophenyl)piperidin-1-yl]hexyl]-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-[6-[4-(4-chlorophenyl)piperidin-1-yl]hexyl]-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID90645308
Molecular FormulaC27H34Cl2N4O2S
Molecular Weight549.57 g/mol
Exact Mass548.18
IUPAC Name3-amino-5-chloro-N-[6-[4-(4-chlorophenyl)piperidin-1-yl]hexyl]-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1nc2sc(C(=O)NCCCCCCN3CCC(c4ccc(Cl)cc4)CC3)c(N)c2c(C)c1Cl
InChIInChI=1S/C27H34Cl2N4O2S/c1-17-21-23(30)24(36-27(21)32-26(35-2)22(17)29)25(34)31-13-5-3-4-6-14-33-15-11-19(12-16-33)18-7-9-20(28)10-8-18/h7-10,19H,3-6,11-16,30H2,1-2H3,(H,31,34)
InChIKeyVDABMKZNXMFUQE-UHFFFAOYSA-N
XLogP6.67
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.57
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-[6-[4-(4-chlorophenyl)piperidin-1-yl]hexyl]-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-5-chloro-N-[6-[4-(4-chlorophenyl)piperidin-1-yl]hexyl]-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide (CID 90645308) is 3-amino-5-chloro-N-[6-[4-(4-chlorophenyl)piperidin-1-yl]hexyl]-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-5-chloro-N-[6-[4-(4-chlorophenyl)piperidin-1-yl]hexyl]-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-5-chloro-N-[6-[4-(4-chlorophenyl)piperidin-1-yl]hexyl]-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide is COc1nc2sc(C(=O)NCCCCCCN3CCC(c4ccc(Cl)cc4)CC3)c(N)c2c(C)c1Cl.
What is the InChIKey of 3-amino-5-chloro-N-[6-[4-(4-chlorophenyl)piperidin-1-yl]hexyl]-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is VDABMKZNXMFUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N4O2S/c1-17-21-23(30)24(36-27(21)32-26(35-2)22(17)29)25(34)31-13-5-3-4-6-14-33-15-11-19(12-16-33)18-7-9-20(28)10-8-18/h7-10,19H,3-6,11-16,30H2,1-2H3,(H,31,34).
What are the key properties of 3-amino-5-chloro-N-[6-[4-(4-chlorophenyl)piperidin-1-yl]hexyl]-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-5-chloro-N-[6-[4-(4-chlorophenyl)piperidin-1-yl]hexyl]-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 549.57 g/mol, XLogP of 6.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-[6-[4-(4-chlorophenyl)piperidin-1-yl]hexyl]-6-methoxy-4-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 90645308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).