N-[4-[1-[4-(carbamoylamino)phenyl]ethylamino]-4-oxobutyl]thiophene-2-carboxamide

C18H22N4O3S — CID 55703070

IUPACN-[4-[1-[4-(carbamoylamino)phenyl]ethylamino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCC(NC(=O)CCCNC(=O)c1cccs1)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C18H22N4O3S/c1-12(13-6-8-14(9-7-13)22-18(19)25)21-16(23)5-2-10-20-17(24)15-4-3-11-26-15/h3-4,6-9,11-12H,2,5,10H2,1H3,(H,20,24)(H,21,23)(H3,19,22,25)
InChIKeyKHKSHLQECGROMT-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.63
Rot. Bonds8

About N-[4-[1-[4-(carbamoylamino)phenyl]ethylamino]-4-oxobutyl]thiophene-2-carboxamide

N-[4-[1-[4-(carbamoylamino)phenyl]ethylamino]-4-oxobutyl]thiophene-2-carboxamide (PubChem CID 55703070) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is N-[4-[1-[4-(carbamoylamino)phenyl]ethylamino]-4-oxobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[4-(carbamoylamino)phenyl]ethylamino]-4-oxobutyl]thiophene-2-carboxamide
PubChem CID55703070
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC NameN-[4-[1-[4-(carbamoylamino)phenyl]ethylamino]-4-oxobutyl]thiophene-2-carboxamide
SMILESCC(NC(=O)CCCNC(=O)c1cccs1)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C18H22N4O3S/c1-12(13-6-8-14(9-7-13)22-18(19)25)21-16(23)5-2-10-20-17(24)15-4-3-11-26-15/h3-4,6-9,11-12H,2,5,10H2,1H3,(H,20,24)(H,21,23)(H3,19,22,25)
InChIKeyKHKSHLQECGROMT-UHFFFAOYSA-N
XLogP2.63
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[1-[4-(carbamoylamino)phenyl]ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55703165
N-[4-[1-(4-imidazol-1-ylphenyl)ethylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 42917645
N-[3-[1-(4-bromophenyl)ethylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 18192625
N-[4-oxo-4-[[(1R)-1-(3-sulfamoylphenyl)ethyl]amino]butyl]thiophene-2-carboxamide
CID 51907293
N-[(1R)-1-[4-(carbamoylamino)phenyl]ethyl]pentanamide
CID 94066123
N-[4-(5-methylhexan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 78794704
(2S,3R)-3-hydroxy-2-[4-(thiophene-2-carbonylamino)butanoylamino]butanoic acid
CID 104964883
N-[4-(1-methoxypropan-2-ylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 51180809
N-[4-[[(4-methylphenyl)-phenylmethyl]amino]-4-oxobutyl]thiophene-2-carboxamide
CID 55368199
N-[4-[(1-hydroxy-4-methylpentan-3-yl)amino]-4-oxobutyl]thiophene-2-carboxamide
CID 103782548
N-[1-[4-(carbamoylamino)phenyl]ethyl]-3-(ethylamino)propanamide
CID 62832500
N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 43043080

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[4-(carbamoylamino)phenyl]ethylamino]-4-oxobutyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[1-[4-(carbamoylamino)phenyl]ethylamino]-4-oxobutyl]thiophene-2-carboxamide (CID 55703070) is N-[4-[1-[4-(carbamoylamino)phenyl]ethylamino]-4-oxobutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[1-[4-(carbamoylamino)phenyl]ethylamino]-4-oxobutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[1-[4-(carbamoylamino)phenyl]ethylamino]-4-oxobutyl]thiophene-2-carboxamide is CC(NC(=O)CCCNC(=O)c1cccs1)c1ccc(NC(N)=O)cc1.
What is the InChIKey of N-[4-[1-[4-(carbamoylamino)phenyl]ethylamino]-4-oxobutyl]thiophene-2-carboxamide?
The InChIKey is KHKSHLQECGROMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-12(13-6-8-14(9-7-13)22-18(19)25)21-16(23)5-2-10-20-17(24)15-4-3-11-26-15/h3-4,6-9,11-12H,2,5,10H2,1H3,(H,20,24)(H,21,23)(H3,19,22,25).
What are the key properties of N-[4-[1-[4-(carbamoylamino)phenyl]ethylamino]-4-oxobutyl]thiophene-2-carboxamide?
N-[4-[1-[4-(carbamoylamino)phenyl]ethylamino]-4-oxobutyl]thiophene-2-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 2.63, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[4-(carbamoylamino)phenyl]ethylamino]-4-oxobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 55703070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).