N-[2-[[[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-aminomethylidene]amino]ethyl]benzamide

C22H24N6O2S — CID 10622788

IUPACN-[2-[[[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-aminomethylidene]amino]ethyl]benzamide
SMILESCC(=O)NCc1cccc(-c2csc(N/C(N)=N/CCNC(=O)c3ccccc3)n2)c1
InChIInChI=1S/C22H24N6O2S/c1-15(29)26-13-16-6-5-9-18(12-16)19-14-31-22(27-19)28-21(23)25-11-10-24-20(30)17-7-3-2-4-8-17/h2-9,12,14H,10-11,13H2,1H3,(H,24,30)(H,26,29)(H3,23,25,27,28)
InChIKeyHNILUBWECDHYCN-UHFFFAOYSA-N
MW436.54 g/mol
LogP2.60
Rot. Bonds8

About N-[2-[[[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-aminomethylidene]amino]ethyl]benzamide

N-[2-[[[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-aminomethylidene]amino]ethyl]benzamide (PubChem CID 10622788) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-[2-[[[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-aminomethylidene]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-aminomethylidene]amino]ethyl]benzamide
PubChem CID10622788
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC NameN-[2-[[[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-aminomethylidene]amino]ethyl]benzamide
SMILESCC(=O)NCc1cccc(-c2csc(N/C(N)=N/CCNC(=O)c3ccccc3)n2)c1
InChIInChI=1S/C22H24N6O2S/c1-15(29)26-13-16-6-5-9-18(12-16)19-14-31-22(27-19)28-21(23)25-11-10-24-20(30)17-7-3-2-4-8-17/h2-9,12,14H,10-11,13H2,1H3,(H,24,30)(H,26,29)(H3,23,25,27,28)
InChIKeyHNILUBWECDHYCN-UHFFFAOYSA-N
XLogP2.60
TPSA121.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-aminomethylidene]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-aminomethylidene]amino]ethyl]benzamide (CID 10622788) is N-[2-[[[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-aminomethylidene]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-aminomethylidene]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-aminomethylidene]amino]ethyl]benzamide is CC(=O)NCc1cccc(-c2csc(N/C(N)=N/CCNC(=O)c3ccccc3)n2)c1.
What is the InChIKey of N-[2-[[[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-aminomethylidene]amino]ethyl]benzamide?
The InChIKey is HNILUBWECDHYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-15(29)26-13-16-6-5-9-18(12-16)19-14-31-22(27-19)28-21(23)25-11-10-24-20(30)17-7-3-2-4-8-17/h2-9,12,14H,10-11,13H2,1H3,(H,24,30)(H,26,29)(H3,23,25,27,28).
What are the key properties of N-[2-[[[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-aminomethylidene]amino]ethyl]benzamide?
N-[2-[[[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-aminomethylidene]amino]ethyl]benzamide has a molecular weight of 436.54 g/mol, XLogP of 2.60, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[[4-[3-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-aminomethylidene]amino]ethyl]benzamide is sourced from PubChem (CID 10622788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).