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

C20H22ClN5O3S — CID 70331205

IUPAC5-chloro-N-[[3-[4-(N,N-dimethylcarbamimidoyl)-2-(2-hydroxyethylamino)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(-c2cc(CNC(=O)c3ccc(Cl)s3)on2)c(NCCO)c1)N(C)C
InChIInChI=1S/C20H22ClN5O3S/c1-26(2)19(22)12-3-4-14(15(9-12)23-7-8-27)16-10-13(29-25-16)11-24-20(28)17-5-6-18(21)30-17/h3-6,9-10,22-23,27H,7-8,11H2,1-2H3,(H,24,28)/b22-19-
InChIKeyHQLBSURVILIOFO-QOCHGBHMSA-N
MW447.95 g/mol
LogP3.28
Rot. Bonds8

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

5-chloro-N-[[3-[4-(N,N-dimethylcarbamimidoyl)-2-(2-hydroxyethylamino)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (PubChem CID 70331205) has the molecular formula C20H22ClN5O3S and a molecular weight of 447.95 g/mol. Its IUPAC name is 5-chloro-N-[[3-[4-(N,N-dimethylcarbamimidoyl)-2-(2-hydroxyethylamino)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[3-[4-(N,N-dimethylcarbamimidoyl)-2-(2-hydroxyethylamino)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
PubChem CID70331205
Molecular FormulaC20H22ClN5O3S
Molecular Weight447.95 g/mol
Exact Mass447.11
IUPAC Name5-chloro-N-[[3-[4-(N,N-dimethylcarbamimidoyl)-2-(2-hydroxyethylamino)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
SMILES[H]/N=C(/c1ccc(-c2cc(CNC(=O)c3ccc(Cl)s3)on2)c(NCCO)c1)N(C)C
InChIInChI=1S/C20H22ClN5O3S/c1-26(2)19(22)12-3-4-14(15(9-12)23-7-8-27)16-10-13(29-25-16)11-24-20(28)17-5-6-18(21)30-17/h3-6,9-10,22-23,27H,7-8,11H2,1-2H3,(H,24,28)/b22-19-
InChIKeyHQLBSURVILIOFO-QOCHGBHMSA-N
XLogP3.28
TPSA114.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

N-[[3-[4-(azetidine-1-carboximidoyl)phenyl]-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 11668481
N-[[3-(3-bromophenyl)-1,2-oxazol-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 11696940
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
5-chloro-N-methyl-N-[[3-[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
CID 11524724
4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzenecarboximidamide
CID 159592867
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-[2-(dimethylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 9480604
4-[5-[3-(5-chlorothiophen-2-yl)-3-oxopropyl]-1,2-oxazol-3-yl]-N-(furan-2-ylmethyl)-N-methylbenzenecarboximidamide
CID 158700779
5-chloro-N-[(2R)-2-hydroxy-3-[4-(2-hydroxyethylamino)anilino]propyl]thiophene-2-carboxamide
CID 90168959
5-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]thiophene-2-carboxamide
CID 91888242
5-chloro-N-(3,3-dimethyl-2-oxobutyl)thiophene-2-carboxamide
CID 64991724
N-[[3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]-1,2-oxazol-5-yl]methyl]-5-ethylthiophene-2-carboxamide
CID 143160673

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[3-[4-(N,N-dimethylcarbamimidoyl)-2-(2-hydroxyethylamino)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[[3-[4-(N,N-dimethylcarbamimidoyl)-2-(2-hydroxyethylamino)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (CID 70331205) is 5-chloro-N-[[3-[4-(N,N-dimethylcarbamimidoyl)-2-(2-hydroxyethylamino)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[3-[4-(N,N-dimethylcarbamimidoyl)-2-(2-hydroxyethylamino)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[3-[4-(N,N-dimethylcarbamimidoyl)-2-(2-hydroxyethylamino)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is [H]/N=C(/c1ccc(-c2cc(CNC(=O)c3ccc(Cl)s3)on2)c(NCCO)c1)N(C)C.
What is the InChIKey of 5-chloro-N-[[3-[4-(N,N-dimethylcarbamimidoyl)-2-(2-hydroxyethylamino)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The InChIKey is HQLBSURVILIOFO-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H22ClN5O3S/c1-26(2)19(22)12-3-4-14(15(9-12)23-7-8-27)16-10-13(29-25-16)11-24-20(28)17-5-6-18(21)30-17/h3-6,9-10,22-23,27H,7-8,11H2,1-2H3,(H,24,28)/b22-19-.
What are the key properties of 5-chloro-N-[[3-[4-(N,N-dimethylcarbamimidoyl)-2-(2-hydroxyethylamino)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
5-chloro-N-[[3-[4-(N,N-dimethylcarbamimidoyl)-2-(2-hydroxyethylamino)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide has a molecular weight of 447.95 g/mol, XLogP of 3.28, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[3-[4-(N,N-dimethylcarbamimidoyl)-2-(2-hydroxyethylamino)phenyl]-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 70331205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).