N-[1-(dimethylamino)-3-[[2-(hydroxyamino)-2-[4-(iodomethyl)phenyl]iminoethanethioyl]amino]-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C22H28IN7O3S2 — CID 136598602

IUPACN-[1-(dimethylamino)-3-[[2-(hydroxyamino)-2-[4-(iodomethyl)phenyl]iminoethanethioyl]amino]-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCN1CCc2nc(C(=O)NC(CNC(=S)/C(=N/c3ccc(CI)cc3)NO)C(=O)N(C)C)sc2C1
InChIInChI=1S/C22H28IN7O3S2/c1-29(2)22(32)16(26-19(31)21-27-15-8-9-30(3)12-17(15)35-21)11-24-20(34)18(28-33)25-14-6-4-13(10-23)5-7-14/h4-7,16,33H,8-12H2,1-3H3,(H,24,34)(H,25,28)(H,26,31)
InChIKeyACHLKRLNPDHDQC-UHFFFAOYSA-N
MW629.55 g/mol
LogP1.88
Rot. Bonds7

About N-[1-(dimethylamino)-3-[[2-(hydroxyamino)-2-[4-(iodomethyl)phenyl]iminoethanethioyl]amino]-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

N-[1-(dimethylamino)-3-[[2-(hydroxyamino)-2-[4-(iodomethyl)phenyl]iminoethanethioyl]amino]-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 136598602) has the molecular formula C22H28IN7O3S2 and a molecular weight of 629.55 g/mol. Its IUPAC name is N-[1-(dimethylamino)-3-[[2-(hydroxyamino)-2-[4-(iodomethyl)phenyl]iminoethanethioyl]amino]-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(dimethylamino)-3-[[2-(hydroxyamino)-2-[4-(iodomethyl)phenyl]iminoethanethioyl]amino]-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
PubChem CID136598602
Molecular FormulaC22H28IN7O3S2
Molecular Weight629.55 g/mol
Exact Mass629.07
IUPAC NameN-[1-(dimethylamino)-3-[[2-(hydroxyamino)-2-[4-(iodomethyl)phenyl]iminoethanethioyl]amino]-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
SMILESCN1CCc2nc(C(=O)NC(CNC(=S)/C(=N/c3ccc(CI)cc3)NO)C(=O)N(C)C)sc2C1
InChIInChI=1S/C22H28IN7O3S2/c1-29(2)22(32)16(26-19(31)21-27-15-8-9-30(3)12-17(15)35-21)11-24-20(34)18(28-33)25-14-6-4-13(10-23)5-7-14/h4-7,16,33H,8-12H2,1-3H3,(H,24,34)(H,25,28)(H,26,31)
InChIKeyACHLKRLNPDHDQC-UHFFFAOYSA-N
XLogP1.88
TPSA122.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.55
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylamino)-3-[[2-(hydroxyamino)-2-[4-(iodomethyl)phenyl]iminoethanethioyl]amino]-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The IUPAC name of N-[1-(dimethylamino)-3-[[2-(hydroxyamino)-2-[4-(iodomethyl)phenyl]iminoethanethioyl]amino]-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 136598602) is N-[1-(dimethylamino)-3-[[2-(hydroxyamino)-2-[4-(iodomethyl)phenyl]iminoethanethioyl]amino]-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-(dimethylamino)-3-[[2-(hydroxyamino)-2-[4-(iodomethyl)phenyl]iminoethanethioyl]amino]-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The canonical SMILES for N-[1-(dimethylamino)-3-[[2-(hydroxyamino)-2-[4-(iodomethyl)phenyl]iminoethanethioyl]amino]-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is CN1CCc2nc(C(=O)NC(CNC(=S)/C(=N/c3ccc(CI)cc3)NO)C(=O)N(C)C)sc2C1.
What is the InChIKey of N-[1-(dimethylamino)-3-[[2-(hydroxyamino)-2-[4-(iodomethyl)phenyl]iminoethanethioyl]amino]-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
The InChIKey is ACHLKRLNPDHDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28IN7O3S2/c1-29(2)22(32)16(26-19(31)21-27-15-8-9-30(3)12-17(15)35-21)11-24-20(34)18(28-33)25-14-6-4-13(10-23)5-7-14/h4-7,16,33H,8-12H2,1-3H3,(H,24,34)(H,25,28)(H,26,31).
What are the key properties of N-[1-(dimethylamino)-3-[[2-(hydroxyamino)-2-[4-(iodomethyl)phenyl]iminoethanethioyl]amino]-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?
N-[1-(dimethylamino)-3-[[2-(hydroxyamino)-2-[4-(iodomethyl)phenyl]iminoethanethioyl]amino]-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 629.55 g/mol, XLogP of 1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylamino)-3-[[2-(hydroxyamino)-2-[4-(iodomethyl)phenyl]iminoethanethioyl]amino]-1-oxopropan-2-yl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 136598602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).