N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]thiophene-2-carboxamide

C21H28N4O2S — CID 42817460

IUPACN-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]thiophene-2-carboxamide
SMILESCCNC(=O)Nc1ccc(N(C)C)c(CN(CC2CC2)C(=O)c2cccs2)c1
InChIInChI=1S/C21H28N4O2S/c1-4-22-21(27)23-17-9-10-18(24(2)3)16(12-17)14-25(13-15-7-8-15)20(26)19-6-5-11-28-19/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3,(H2,22,23,27)
InChIKeyLEBMVTYFCVVXHI-UHFFFAOYSA-N
MW400.55 g/mol
LogP4.01
Rot. Bonds8

About N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]thiophene-2-carboxamide

N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 42817460) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]thiophene-2-carboxamide
PubChem CID42817460
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]thiophene-2-carboxamide
SMILESCCNC(=O)Nc1ccc(N(C)C)c(CN(CC2CC2)C(=O)c2cccs2)c1
InChIInChI=1S/C21H28N4O2S/c1-4-22-21(27)23-17-9-10-18(24(2)3)16(12-17)14-25(13-15-7-8-15)20(26)19-6-5-11-28-19/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3,(H2,22,23,27)
InChIKeyLEBMVTYFCVVXHI-UHFFFAOYSA-N
XLogP4.01
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]-2-phenylbutanamide
CID 93129513
N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)carbamoylamino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 46111251
N-[[5-(tert-butylcarbamoylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 46137705
N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 42815654
N-[[2-(dimethylamino)-5-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 93019481
N-[[2-(dimethylamino)-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 46111147
N-[4-(dimethylamino)-3-[[ethylcarbamoyl(furan-2-ylmethyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 42817220
N-[[2-(dimethylamino)-5-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-N-(furan-2-ylmethyl)thiophene-2-carboxamide
CID 46111224
N-[[5-(cyclopentanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-[(2R)-3-methylbutan-2-yl]thiophene-2-carboxamide
CID 93128884
N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-4-methoxybenzamide
CID 42817518
N-[3-(diethylcarbamoyl)-4-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 811745
N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-methoxyacetamide
CID 42817464

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]thiophene-2-carboxamide (CID 42817460) is N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]thiophene-2-carboxamide is CCNC(=O)Nc1ccc(N(C)C)c(CN(CC2CC2)C(=O)c2cccs2)c1.
What is the InChIKey of N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is LEBMVTYFCVVXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-4-22-21(27)23-17-9-10-18(24(2)3)16(12-17)14-25(13-15-7-8-15)20(26)19-6-5-11-28-19/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3,(H2,22,23,27).
What are the key properties of N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]thiophene-2-carboxamide?
N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 400.55 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(ethylcarbamoylamino)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 42817460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).