N-hydroxy-2-[(3R,4S)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidin-1-yl]pyrimidine-5-carboxamide;methanethioyl iodide

C22H24IN5O5S2 — CID 160860590

IUPACN-hydroxy-2-[(3R,4S)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidin-1-yl]pyrimidine-5-carboxamide;methanethioyl iodide
SMILESO=C(NO)c1cnc(N2CC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)[C@H](CO)C2)nc1.S=CI
InChIInChI=1S/C21H23N5O5S.CHIS/c27-13-17-12-26(21-22-10-16(11-23-21)20(28)24-29)8-7-19(17)25-32(30,31)18-6-5-14-3-1-2-4-15(14)9-18;2-1-3/h1-6,9-11,17,19,25,27,29H,7-8,12-13H2,(H,24,28);1H/t17-,19-;/m0./s1
InChIKeySKKSIFHCKQXATO-QQTWVUFVSA-N
MW629.50 g/mol
LogP2.29
Rot. Bonds6

About N-hydroxy-2-[(3R,4S)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidin-1-yl]pyrimidine-5-carboxamide;methanethioyl iodide

N-hydroxy-2-[(3R,4S)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidin-1-yl]pyrimidine-5-carboxamide;methanethioyl iodide (PubChem CID 160860590) has the molecular formula C22H24IN5O5S2 and a molecular weight of 629.50 g/mol. Its IUPAC name is N-hydroxy-2-[(3R,4S)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidin-1-yl]pyrimidine-5-carboxamide;methanethioyl iodide.

Molecular Properties

Compound NameN-hydroxy-2-[(3R,4S)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidin-1-yl]pyrimidine-5-carboxamide;methanethioyl iodide
PubChem CID160860590
Molecular FormulaC22H24IN5O5S2
Molecular Weight629.50 g/mol
Exact Mass629.03
IUPAC NameN-hydroxy-2-[(3R,4S)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidin-1-yl]pyrimidine-5-carboxamide;methanethioyl iodide
SMILESO=C(NO)c1cnc(N2CC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)[C@H](CO)C2)nc1.S=CI
InChIInChI=1S/C21H23N5O5S.CHIS/c27-13-17-12-26(21-22-10-16(11-23-21)20(28)24-29)8-7-19(17)25-32(30,31)18-6-5-14-3-1-2-4-15(14)9-18;2-1-3/h1-6,9-11,17,19,25,27,29H,7-8,12-13H2,(H,24,28);1H/t17-,19-;/m0./s1
InChIKeySKKSIFHCKQXATO-QQTWVUFVSA-N
XLogP2.29
TPSA144.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.50
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[(3R,4S)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidin-1-yl]pyrimidine-5-carboxamide;methanethioyl iodide?
The IUPAC name of N-hydroxy-2-[(3R,4S)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidin-1-yl]pyrimidine-5-carboxamide;methanethioyl iodide (CID 160860590) is N-hydroxy-2-[(3R,4S)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidin-1-yl]pyrimidine-5-carboxamide;methanethioyl iodide.
What is the SMILES notation for N-hydroxy-2-[(3R,4S)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidin-1-yl]pyrimidine-5-carboxamide;methanethioyl iodide?
The canonical SMILES for N-hydroxy-2-[(3R,4S)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidin-1-yl]pyrimidine-5-carboxamide;methanethioyl iodide is O=C(NO)c1cnc(N2CC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)[C@H](CO)C2)nc1.S=CI.
What is the InChIKey of N-hydroxy-2-[(3R,4S)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidin-1-yl]pyrimidine-5-carboxamide;methanethioyl iodide?
The InChIKey is SKKSIFHCKQXATO-QQTWVUFVSA-N. The full InChI is InChI=1S/C21H23N5O5S.CHIS/c27-13-17-12-26(21-22-10-16(11-23-21)20(28)24-29)8-7-19(17)25-32(30,31)18-6-5-14-3-1-2-4-15(14)9-18;2-1-3/h1-6,9-11,17,19,25,27,29H,7-8,12-13H2,(H,24,28);1H/t17-,19-;/m0./s1.
What are the key properties of N-hydroxy-2-[(3R,4S)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidin-1-yl]pyrimidine-5-carboxamide;methanethioyl iodide?
N-hydroxy-2-[(3R,4S)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidin-1-yl]pyrimidine-5-carboxamide;methanethioyl iodide has a molecular weight of 629.50 g/mol, XLogP of 2.29, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-[(3R,4S)-3-(hydroxymethyl)-4-(naphthalen-2-ylsulfonylamino)piperidin-1-yl]pyrimidine-5-carboxamide;methanethioyl iodide is sourced from PubChem (CID 160860590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).