N-[(1S,2S)-2-[(3-iodo-4-pyridinyl)carbamothioylamino]cyclopentyl]-2-(triazol-2-yl)benzamide

C20H20IN7OS — CID 122438623

IUPACN-[(1S,2S)-2-[(3-iodo-4-pyridinyl)carbamothioylamino]cyclopentyl]-2-(triazol-2-yl)benzamide
SMILESO=C(N[C@H]1CCC[C@@H]1NC(=S)Nc1ccncc1I)c1ccccc1-n1nccn1
InChIInChI=1S/C20H20IN7OS/c21-14-12-22-9-8-15(14)26-20(30)27-17-6-3-5-16(17)25-19(29)13-4-1-2-7-18(13)28-23-10-11-24-28/h1-2,4,7-12,16-17H,3,5-6H2,(H,25,29)(H2,22,26,27,30)/t16-,17-/m0/s1
InChIKeyLWFDIBHSRAWWJJ-IRXDYDNUSA-N
MW533.40 g/mol
LogP2.90
Rot. Bonds5

About N-[(1S,2S)-2-[(3-iodo-4-pyridinyl)carbamothioylamino]cyclopentyl]-2-(triazol-2-yl)benzamide

N-[(1S,2S)-2-[(3-iodo-4-pyridinyl)carbamothioylamino]cyclopentyl]-2-(triazol-2-yl)benzamide (PubChem CID 122438623) has the molecular formula C20H20IN7OS and a molecular weight of 533.40 g/mol. Its IUPAC name is N-[(1S,2S)-2-[(3-iodo-4-pyridinyl)carbamothioylamino]cyclopentyl]-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[(3-iodo-4-pyridinyl)carbamothioylamino]cyclopentyl]-2-(triazol-2-yl)benzamide
PubChem CID122438623
Molecular FormulaC20H20IN7OS
Molecular Weight533.40 g/mol
Exact Mass533.05
IUPAC NameN-[(1S,2S)-2-[(3-iodo-4-pyridinyl)carbamothioylamino]cyclopentyl]-2-(triazol-2-yl)benzamide
SMILESO=C(N[C@H]1CCC[C@@H]1NC(=S)Nc1ccncc1I)c1ccccc1-n1nccn1
InChIInChI=1S/C20H20IN7OS/c21-14-12-22-9-8-15(14)26-20(30)27-17-6-3-5-16(17)25-19(29)13-4-1-2-7-18(13)28-23-10-11-24-28/h1-2,4,7-12,16-17H,3,5-6H2,(H,25,29)(H2,22,26,27,30)/t16-,17-/m0/s1
InChIKeyLWFDIBHSRAWWJJ-IRXDYDNUSA-N
XLogP2.90
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.40
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2S)-2-[(5-methylpyrazin-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide
CID 118317054
N-[(1S,2S)-2-[[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide
CID 118308153
N-[(1S,2S)-2-[(6-fluoro-1H-benzimidazol-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide
CID 122691314
5-methyl-N-[(1S,2S)-2-[(5-methylpyrimidin-2-yl)amino]cyclopentyl]-2-(triazol-2-yl)benzamide
CID 118317039
N-[(2S)-2-aminocyclopentyl]-5-methyl-2-(triazol-2-yl)benzamide;hydrochloride
CID 118326090
N-(2-carbamothioylcyclopentyl)-3-hydroxypyridine-4-carboxamide
CID 81446340
N-(3-amino-4-pyridinyl)-2-iodobenzamide
CID 63061561
1-[2-(triazol-2-yl)benzoyl]piperidine-3-carbothioamide
CID 144786935
N-[(1S,2S)-2-[[5-(difluoromethoxy)-2-pyridinyl]amino]-4,4-difluorocyclopentyl]-2-(triazol-2-yl)benzamide
CID 118308214
N-[(2R)-2-hydroxycyclohexyl]-2-iodobenzamide
CID 6709814
N-(2-hydroxycyclohexyl)-2-iodobenzamide
CID 62365410
3-(3-iodo-4-pyridinyl)-1,1-dimethylurea
CID 131102258

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[(3-iodo-4-pyridinyl)carbamothioylamino]cyclopentyl]-2-(triazol-2-yl)benzamide?
The IUPAC name of N-[(1S,2S)-2-[(3-iodo-4-pyridinyl)carbamothioylamino]cyclopentyl]-2-(triazol-2-yl)benzamide (CID 122438623) is N-[(1S,2S)-2-[(3-iodo-4-pyridinyl)carbamothioylamino]cyclopentyl]-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-[(1S,2S)-2-[(3-iodo-4-pyridinyl)carbamothioylamino]cyclopentyl]-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-[(1S,2S)-2-[(3-iodo-4-pyridinyl)carbamothioylamino]cyclopentyl]-2-(triazol-2-yl)benzamide is O=C(N[C@H]1CCC[C@@H]1NC(=S)Nc1ccncc1I)c1ccccc1-n1nccn1.
What is the InChIKey of N-[(1S,2S)-2-[(3-iodo-4-pyridinyl)carbamothioylamino]cyclopentyl]-2-(triazol-2-yl)benzamide?
The InChIKey is LWFDIBHSRAWWJJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H20IN7OS/c21-14-12-22-9-8-15(14)26-20(30)27-17-6-3-5-16(17)25-19(29)13-4-1-2-7-18(13)28-23-10-11-24-28/h1-2,4,7-12,16-17H,3,5-6H2,(H,25,29)(H2,22,26,27,30)/t16-,17-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[(3-iodo-4-pyridinyl)carbamothioylamino]cyclopentyl]-2-(triazol-2-yl)benzamide?
N-[(1S,2S)-2-[(3-iodo-4-pyridinyl)carbamothioylamino]cyclopentyl]-2-(triazol-2-yl)benzamide has a molecular weight of 533.40 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[(3-iodo-4-pyridinyl)carbamothioylamino]cyclopentyl]-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 122438623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).