5-chloro-N-[[3-[2-(dimethylamino)-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide

C20H24ClN5O2S — CID 91474816

IUPAC5-chloro-N-[[3-[2-(dimethylamino)-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C2=CC(CNC(=O)c3ccc(Cl)s3)ON2)c(N(C)C)c1)N(C)C
InChIInChI=1S/C20H24ClN5O2S/c1-25(2)16-9-12(19(22)26(3)4)5-6-14(16)15-10-13(28-24-15)11-23-20(27)17-7-8-18(21)29-17/h5-10,13,22,24H,11H2,1-4H3,(H,23,27)/b22-19-
InChIKeyNLYPEEXOJLXCNE-QOCHGBHMSA-N
MW433.97 g/mol
LogP3.03
Rot. Bonds6

About 5-chloro-N-[[3-[2-(dimethylamino)-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[3-[2-(dimethylamino)-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (PubChem CID 91474816) has the molecular formula C20H24ClN5O2S and a molecular weight of 433.97 g/mol. Its IUPAC name is 5-chloro-N-[[3-[2-(dimethylamino)-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[3-[2-(dimethylamino)-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
PubChem CID91474816
Molecular FormulaC20H24ClN5O2S
Molecular Weight433.97 g/mol
Exact Mass433.13
IUPAC Name5-chloro-N-[[3-[2-(dimethylamino)-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(C2=CC(CNC(=O)c3ccc(Cl)s3)ON2)c(N(C)C)c1)N(C)C
InChIInChI=1S/C20H24ClN5O2S/c1-25(2)16-9-12(19(22)26(3)4)5-6-14(16)15-10-13(28-24-15)11-23-20(27)17-7-8-18(21)29-17/h5-10,13,22,24H,11H2,1-4H3,(H,23,27)/b22-19-
InChIKeyNLYPEEXOJLXCNE-QOCHGBHMSA-N
XLogP3.03
TPSA80.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.97
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[[3-[2-cyclohexyloxy-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 91259746
5-chloro-N-[[3-[2-[2-methoxyethyl(methyl)amino]-4-(piperidine-1-carboximidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 90777494
5-chloro-N-[[3-[4-[5-chloro-2-[(dimethylamino)methyl]phenyl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 91245594
5-chloro-N-[[3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 91515602
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CID 91555589
ethyl 1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2,5-dihydro-1,2-oxazol-3-yl]benzenecarboximidoyl]piperidine-4-carboxylate
CID 91397695
5-chloro-N-[[3-[4-(3-methoxy-2-oxo-1H-pyridin-4-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 91540257
5-chloro-N-[[3-[4-(1-methylimidazolidin-2-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
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CID 70331205
5-chloro-N-[[(5S)-3-[4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 91606729
5-chloro-N-[2-(dimethylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 9480604
N-[[7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 123278250

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[3-[2-(dimethylamino)-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[[3-[2-(dimethylamino)-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (CID 91474816) is 5-chloro-N-[[3-[2-(dimethylamino)-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[3-[2-(dimethylamino)-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[3-[2-(dimethylamino)-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is [H]/N=C(/c1ccc(C2=CC(CNC(=O)c3ccc(Cl)s3)ON2)c(N(C)C)c1)N(C)C.
What is the InChIKey of 5-chloro-N-[[3-[2-(dimethylamino)-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The InChIKey is NLYPEEXOJLXCNE-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H24ClN5O2S/c1-25(2)16-9-12(19(22)26(3)4)5-6-14(16)15-10-13(28-24-15)11-23-20(27)17-7-8-18(21)29-17/h5-10,13,22,24H,11H2,1-4H3,(H,23,27)/b22-19-.
What are the key properties of 5-chloro-N-[[3-[2-(dimethylamino)-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
5-chloro-N-[[3-[2-(dimethylamino)-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide has a molecular weight of 433.97 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[3-[2-(dimethylamino)-4-(N,N-dimethylcarbamimidoyl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 91474816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).