N-(cyclopentylmethoxy)-2-[[2-(methylcarbamothioylamino)-4-pyridinyl]methylamino]benzamide

C21H27N5O2S — CID 44553843

IUPACN-(cyclopentylmethoxy)-2-[[2-(methylcarbamothioylamino)-4-pyridinyl]methylamino]benzamide
SMILESCNC(=S)Nc1cc(CNc2ccccc2C(=O)NOCC2CCCC2)ccn1
InChIInChI=1S/C21H27N5O2S/c1-22-21(29)25-19-12-16(10-11-23-19)13-24-18-9-5-4-8-17(18)20(27)26-28-14-15-6-2-3-7-15/h4-5,8-12,15,24H,2-3,6-7,13-14H2,1H3,(H,26,27)(H2,22,23,25,29)
InChIKeyXQDOZNHITRYUFL-UHFFFAOYSA-N
MW413.55 g/mol
LogP3.46
Rot. Bonds8

About N-(cyclopentylmethoxy)-2-[[2-(methylcarbamothioylamino)-4-pyridinyl]methylamino]benzamide

N-(cyclopentylmethoxy)-2-[[2-(methylcarbamothioylamino)-4-pyridinyl]methylamino]benzamide (PubChem CID 44553843) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is N-(cyclopentylmethoxy)-2-[[2-(methylcarbamothioylamino)-4-pyridinyl]methylamino]benzamide.

Molecular Properties

Compound NameN-(cyclopentylmethoxy)-2-[[2-(methylcarbamothioylamino)-4-pyridinyl]methylamino]benzamide
PubChem CID44553843
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC NameN-(cyclopentylmethoxy)-2-[[2-(methylcarbamothioylamino)-4-pyridinyl]methylamino]benzamide
SMILESCNC(=S)Nc1cc(CNc2ccccc2C(=O)NOCC2CCCC2)ccn1
InChIInChI=1S/C21H27N5O2S/c1-22-21(29)25-19-12-16(10-11-23-19)13-24-18-9-5-4-8-17(18)20(27)26-28-14-15-6-2-3-7-15/h4-5,8-12,15,24H,2-3,6-7,13-14H2,1H3,(H,26,27)(H2,22,23,25,29)
InChIKeyXQDOZNHITRYUFL-UHFFFAOYSA-N
XLogP3.46
TPSA87.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopentylmethoxy)-2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]benzamide
CID 44553345
N-[4-[[2-(cyclopentylmethoxycarbamoyl)anilino]methyl]-2-pyridinyl]pyrrolidine-2-carboxamide
CID 149254025
N-(cyclopentylmethoxy)-2-[[2-[methylcarbamoyl(sulfanyl)amino]-4-pyridinyl]methylamino]benzamide
CID 87281685
2-[(6-amino-3-pyridinyl)methylamino]-N-(cyclopentylmethoxy)benzamide
CID 87282068
methyl 5-[[2-(cyclopentylmethoxycarbamoyl)anilino]methyl]-2-fluorobenzoate
CID 58989927
3-amino-2-[[2-(cyclohexylcarbamoylamino)-4-pyridinyl]methyl]-N-(cyclopentylmethoxy)benzamide
CID 142686227
N-(cyclopentylmethoxy)-2-(oxan-4-ylmethylamino)benzamide
CID 11438981
N-[[2-(hydroxymethyl)cyclohexyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 87281754
N-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 11151978
ethyl 2-[[4-[[2-[cyclopentyl(methoxy)carbamoyl]anilino]methyl]-2-pyridinyl]carbamoylamino]acetate
CID 87281983
N-[(3-butyl-2,5-dihydro-1,2-oxazol-5-yl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 91581577
2-[(2-amino-4-pyridinyl)methylamino]-N-isoquinolin-3-ylbenzamide
CID 58763653

Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylmethoxy)-2-[[2-(methylcarbamothioylamino)-4-pyridinyl]methylamino]benzamide?
The IUPAC name of N-(cyclopentylmethoxy)-2-[[2-(methylcarbamothioylamino)-4-pyridinyl]methylamino]benzamide (CID 44553843) is N-(cyclopentylmethoxy)-2-[[2-(methylcarbamothioylamino)-4-pyridinyl]methylamino]benzamide.
What is the SMILES notation for N-(cyclopentylmethoxy)-2-[[2-(methylcarbamothioylamino)-4-pyridinyl]methylamino]benzamide?
The canonical SMILES for N-(cyclopentylmethoxy)-2-[[2-(methylcarbamothioylamino)-4-pyridinyl]methylamino]benzamide is CNC(=S)Nc1cc(CNc2ccccc2C(=O)NOCC2CCCC2)ccn1.
What is the InChIKey of N-(cyclopentylmethoxy)-2-[[2-(methylcarbamothioylamino)-4-pyridinyl]methylamino]benzamide?
The InChIKey is XQDOZNHITRYUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-22-21(29)25-19-12-16(10-11-23-19)13-24-18-9-5-4-8-17(18)20(27)26-28-14-15-6-2-3-7-15/h4-5,8-12,15,24H,2-3,6-7,13-14H2,1H3,(H,26,27)(H2,22,23,25,29).
What are the key properties of N-(cyclopentylmethoxy)-2-[[2-(methylcarbamothioylamino)-4-pyridinyl]methylamino]benzamide?
N-(cyclopentylmethoxy)-2-[[2-(methylcarbamothioylamino)-4-pyridinyl]methylamino]benzamide has a molecular weight of 413.55 g/mol, XLogP of 3.46, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethoxy)-2-[[2-(methylcarbamothioylamino)-4-pyridinyl]methylamino]benzamide is sourced from PubChem (CID 44553843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).