N-[3-[2-(diethylamino)ethylcarbamoyl]-4-pyrrolidin-1-ylphenyl]thiophene-2-carboxamide

C22H30N4O2S — CID 42756086

IUPACN-[3-[2-(diethylamino)ethylcarbamoyl]-4-pyrrolidin-1-ylphenyl]thiophene-2-carboxamide
SMILESCCN(CC)CCNC(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCCC1
InChIInChI=1S/C22H30N4O2S/c1-3-25(4-2)14-11-23-21(27)18-16-17(24-22(28)20-8-7-15-29-20)9-10-19(18)26-12-5-6-13-26/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyOHOMEBVPEMLAEB-UHFFFAOYSA-N
MW414.58 g/mol
LogP3.67
Rot. Bonds9

About N-[3-[2-(diethylamino)ethylcarbamoyl]-4-pyrrolidin-1-ylphenyl]thiophene-2-carboxamide

N-[3-[2-(diethylamino)ethylcarbamoyl]-4-pyrrolidin-1-ylphenyl]thiophene-2-carboxamide (PubChem CID 42756086) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is N-[3-[2-(diethylamino)ethylcarbamoyl]-4-pyrrolidin-1-ylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(diethylamino)ethylcarbamoyl]-4-pyrrolidin-1-ylphenyl]thiophene-2-carboxamide
PubChem CID42756086
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC NameN-[3-[2-(diethylamino)ethylcarbamoyl]-4-pyrrolidin-1-ylphenyl]thiophene-2-carboxamide
SMILESCCN(CC)CCNC(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCCC1
InChIInChI=1S/C22H30N4O2S/c1-3-25(4-2)14-11-23-21(27)18-16-17(24-22(28)20-8-7-15-29-20)9-10-19(18)26-12-5-6-13-26/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyOHOMEBVPEMLAEB-UHFFFAOYSA-N
XLogP3.67
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-(diethylcarbamoyl)-4-piperidin-1-ylphenyl]thiophene-2-carboxamide
CID 1066015
N-[2-(diethylamino)ethyl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide
CID 42756110
5-(cyclopropanecarbonylamino)-N-[2-(diethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide
CID 42756085
N-[2-(diethylamino)ethyl]-5-[(4-phenylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 42756099
N-[2-(diethylamino)ethyl]-5-[(2-methoxybenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 42755681
N-[2-(diethylamino)ethyl]-5-(3,3-dimethylbutanoylamino)-2-piperidin-1-ylbenzamide
CID 4538451
5-[(3,4-dichlorophenyl)carbamoylamino]-N-[2-(diethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide
CID 42660921
N-[2-(diethylamino)ethyl]-5-(2-phenylbutanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 42756097
N-[2-(diethylamino)ethyl]-2-piperidin-1-yl-5-(tetradecanoylamino)benzamide
CID 42755679
N-[2-(diethylamino)ethyl]-5-[(4-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 3323472
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 42675249
N-[2-(diethylamino)ethyl]-5-[(2-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 4566951

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(diethylamino)ethylcarbamoyl]-4-pyrrolidin-1-ylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[2-(diethylamino)ethylcarbamoyl]-4-pyrrolidin-1-ylphenyl]thiophene-2-carboxamide (CID 42756086) is N-[3-[2-(diethylamino)ethylcarbamoyl]-4-pyrrolidin-1-ylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[2-(diethylamino)ethylcarbamoyl]-4-pyrrolidin-1-ylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[2-(diethylamino)ethylcarbamoyl]-4-pyrrolidin-1-ylphenyl]thiophene-2-carboxamide is CCN(CC)CCNC(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCCC1.
What is the InChIKey of N-[3-[2-(diethylamino)ethylcarbamoyl]-4-pyrrolidin-1-ylphenyl]thiophene-2-carboxamide?
The InChIKey is OHOMEBVPEMLAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-3-25(4-2)14-11-23-21(27)18-16-17(24-22(28)20-8-7-15-29-20)9-10-19(18)26-12-5-6-13-26/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of N-[3-[2-(diethylamino)ethylcarbamoyl]-4-pyrrolidin-1-ylphenyl]thiophene-2-carboxamide?
N-[3-[2-(diethylamino)ethylcarbamoyl]-4-pyrrolidin-1-ylphenyl]thiophene-2-carboxamide has a molecular weight of 414.58 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(diethylamino)ethylcarbamoyl]-4-pyrrolidin-1-ylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 42756086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).