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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).