N-(cyclopentylmethoxy)-2-[[2-[methylcarbamoyl(sulfanyl)amino]-4-pyridinyl]methylamino]benzamide

C21H27N5O3S — CID 87281685

IUPACN-(cyclopentylmethoxy)-2-[[2-[methylcarbamoyl(sulfanyl)amino]-4-pyridinyl]methylamino]benzamide
SMILESCNC(=O)N(S)c1cc(CNc2ccccc2C(=O)NOCC2CCCC2)ccn1
InChIInChI=1S/C21H27N5O3S/c1-22-21(28)26(30)19-12-16(10-11-23-19)13-24-18-9-5-4-8-17(18)20(27)25-29-14-15-6-2-3-7-15/h4-5,8-12,15,24,30H,2-3,6-7,13-14H2,1H3,(H,22,28)(H,25,27)
InChIKeyDEFODJWMUMSFCA-UHFFFAOYSA-N
MW429.55 g/mol
LogP3.54
Rot. Bonds8

About N-(cyclopentylmethoxy)-2-[[2-[methylcarbamoyl(sulfanyl)amino]-4-pyridinyl]methylamino]benzamide

N-(cyclopentylmethoxy)-2-[[2-[methylcarbamoyl(sulfanyl)amino]-4-pyridinyl]methylamino]benzamide (PubChem CID 87281685) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-(cyclopentylmethoxy)-2-[[2-[methylcarbamoyl(sulfanyl)amino]-4-pyridinyl]methylamino]benzamide.

Molecular Properties

Compound NameN-(cyclopentylmethoxy)-2-[[2-[methylcarbamoyl(sulfanyl)amino]-4-pyridinyl]methylamino]benzamide
PubChem CID87281685
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC NameN-(cyclopentylmethoxy)-2-[[2-[methylcarbamoyl(sulfanyl)amino]-4-pyridinyl]methylamino]benzamide
SMILESCNC(=O)N(S)c1cc(CNc2ccccc2C(=O)NOCC2CCCC2)ccn1
InChIInChI=1S/C21H27N5O3S/c1-22-21(28)26(30)19-12-16(10-11-23-19)13-24-18-9-5-4-8-17(18)20(27)25-29-14-15-6-2-3-7-15/h4-5,8-12,15,24,30H,2-3,6-7,13-14H2,1H3,(H,22,28)(H,25,27)
InChIKeyDEFODJWMUMSFCA-UHFFFAOYSA-N
XLogP3.54
TPSA95.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

AF-DX-384
CID 119357
6-(ethylcarbamoylamino)-~{N}-(3-methylphenyl)-4-[(3-methylphenyl)amino]pyridine-3-carboxamide
CID 71623038
2-amino-N-(pyridin-2-yl)benzamide
CID 276325
N-[2-[(2S)-2-[(dipropylamino)methyl]piperidin-1-yl]ethyl]-6-oxidanylidene-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
CID 6604853
6-amino-N-methyl-N-[8-[methyl-[6-[[4-oxo-4-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)butyl]amino]hexanoyl]amino]octyl]hexanamide
CID 10580398
6-amino-N-methyl-N-[8-[methyl-[6-[[5-oxo-5-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)pentyl]amino]hexanoyl]amino]octyl]hexanamide
CID 10770914
N,N-dimethyl-2-[3-[4-(2-methylphenyl)piperazin-1-yl]propylamino]pyridine-3-carboxamide
CID 10833725
N-(5-methyl-2-pyridinyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 44449445
2-benzamido-N-(4-methylpyridin-2-yl)benzamide
CID 730933
2-Propanamido-N-(pyridin-2-YL)benzamide
CID 6456615
N-(2-carbamoylphenyl)-2-(piperidin-1-yl)pyridine-3-carboxamide
CID 2997445
N-(1-methylpiperidin-4-yl)-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-carboxamide
CID 13271739

Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylmethoxy)-2-[[2-[methylcarbamoyl(sulfanyl)amino]-4-pyridinyl]methylamino]benzamide?
The IUPAC name of N-(cyclopentylmethoxy)-2-[[2-[methylcarbamoyl(sulfanyl)amino]-4-pyridinyl]methylamino]benzamide (CID 87281685) is N-(cyclopentylmethoxy)-2-[[2-[methylcarbamoyl(sulfanyl)amino]-4-pyridinyl]methylamino]benzamide.
What is the SMILES notation for N-(cyclopentylmethoxy)-2-[[2-[methylcarbamoyl(sulfanyl)amino]-4-pyridinyl]methylamino]benzamide?
The canonical SMILES for N-(cyclopentylmethoxy)-2-[[2-[methylcarbamoyl(sulfanyl)amino]-4-pyridinyl]methylamino]benzamide is CNC(=O)N(S)c1cc(CNc2ccccc2C(=O)NOCC2CCCC2)ccn1.
What is the InChIKey of N-(cyclopentylmethoxy)-2-[[2-[methylcarbamoyl(sulfanyl)amino]-4-pyridinyl]methylamino]benzamide?
The InChIKey is DEFODJWMUMSFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-22-21(28)26(30)19-12-16(10-11-23-19)13-24-18-9-5-4-8-17(18)20(27)25-29-14-15-6-2-3-7-15/h4-5,8-12,15,24,30H,2-3,6-7,13-14H2,1H3,(H,22,28)(H,25,27).
What are the key properties of N-(cyclopentylmethoxy)-2-[[2-[methylcarbamoyl(sulfanyl)amino]-4-pyridinyl]methylamino]benzamide?
N-(cyclopentylmethoxy)-2-[[2-[methylcarbamoyl(sulfanyl)amino]-4-pyridinyl]methylamino]benzamide has a molecular weight of 429.55 g/mol, XLogP of 3.54, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethoxy)-2-[[2-[methylcarbamoyl(sulfanyl)amino]-4-pyridinyl]methylamino]benzamide is sourced from PubChem (CID 87281685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).