N-[3-(diethylamino)propyl]-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide

C27H35FN4O2S — CID 3240053

IUPACN-[3-(diethylamino)propyl]-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide
SMILESCCN(CC)CCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H35FN4O2S/c1-3-30(4-2)14-5-13-29-26(33)21-10-15-31(16-11-21)27(34)24-18-25-23(12-17-35-25)32(24)19-20-6-8-22(28)9-7-20/h6-9,12,17-18,21H,3-5,10-11,13-16,19H2,1-2H3,(H,29,33)
InChIKeyCGLDXASLXYKRPB-UHFFFAOYSA-N
MW498.67 g/mol
LogP4.59
Rot. Bonds10

About N-[3-(diethylamino)propyl]-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide

N-[3-(diethylamino)propyl]-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide (PubChem CID 3240053) has the molecular formula C27H35FN4O2S and a molecular weight of 498.67 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide
PubChem CID3240053
Molecular FormulaC27H35FN4O2S
Molecular Weight498.67 g/mol
Exact Mass498.25
IUPAC NameN-[3-(diethylamino)propyl]-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide
SMILESCCN(CC)CCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H35FN4O2S/c1-3-30(4-2)14-5-13-29-26(33)21-10-15-31(16-11-21)27(34)24-18-25-23(12-17-35-25)32(24)19-20-6-8-22(28)9-7-20/h6-9,12,17-18,21H,3-5,10-11,13-16,19H2,1-2H3,(H,29,33)
InChIKeyCGLDXASLXYKRPB-UHFFFAOYSA-N
XLogP4.59
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[3-(diethylamino)propyl]-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide (CID 3240053) is N-[3-(diethylamino)propyl]-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide is CCN(CC)CCCNC(=O)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-[3-(diethylamino)propyl]-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide?
The InChIKey is CGLDXASLXYKRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O2S/c1-3-30(4-2)14-5-13-29-26(33)21-10-15-31(16-11-21)27(34)24-18-25-23(12-17-35-25)32(24)19-20-6-8-22(28)9-7-20/h6-9,12,17-18,21H,3-5,10-11,13-16,19H2,1-2H3,(H,29,33).
What are the key properties of N-[3-(diethylamino)propyl]-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide?
N-[3-(diethylamino)propyl]-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide has a molecular weight of 498.67 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-1-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 3240053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).