N-[3-(dimethylamino)propyl]-5-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide

C22H29N3O3S — CID 177365606

IUPACN-[3-(dimethylamino)propyl]-5-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide
SMILESCOc1cc(-c2ccc(C(=O)NCCCN(C)C)s2)ccc1C(=O)N1CCCC1
InChIInChI=1S/C22H29N3O3S/c1-24(2)12-6-11-23-21(26)20-10-9-19(29-20)16-7-8-17(18(15-16)28-3)22(27)25-13-4-5-14-25/h7-10,15H,4-6,11-14H2,1-3H3,(H,23,26)
InChIKeyLKQPFVBDJLLZRF-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.34
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-5-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide

N-[3-(dimethylamino)propyl]-5-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide (PubChem CID 177365606) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-5-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-5-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide
PubChem CID177365606
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-[3-(dimethylamino)propyl]-5-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide
SMILESCOc1cc(-c2ccc(C(=O)NCCCN(C)C)s2)ccc1C(=O)N1CCCC1
InChIInChI=1S/C22H29N3O3S/c1-24(2)12-6-11-23-21(26)20-10-9-19(29-20)16-7-8-17(18(15-16)28-3)22(27)25-13-4-5-14-25/h7-10,15H,4-6,11-14H2,1-3H3,(H,23,26)
InChIKeyLKQPFVBDJLLZRF-UHFFFAOYSA-N
XLogP3.34
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.34
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-(dimethylamino)propyl]-5-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-5-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide (CID 177365606) is N-[3-(dimethylamino)propyl]-5-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-5-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-5-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide is COc1cc(-c2ccc(C(=O)NCCCN(C)C)s2)ccc1C(=O)N1CCCC1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-5-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide?
The InChIKey is LKQPFVBDJLLZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-24(2)12-6-11-23-21(26)20-10-9-19(29-20)16-7-8-17(18(15-16)28-3)22(27)25-13-4-5-14-25/h7-10,15H,4-6,11-14H2,1-3H3,(H,23,26).
What are the key properties of N-[3-(dimethylamino)propyl]-5-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide?
N-[3-(dimethylamino)propyl]-5-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-5-[3-methoxy-4-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 177365606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).