4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]cyclopentyl]benzamide

C19H19ClN6O — CID 87796974

IUPAC4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]cyclopentyl]benzamide
SMILESN#CN/C(=N\C1(NC(=O)c2ccc(Cl)cc2)CCCC1)Nc1cccnc1
InChIInChI=1S/C19H19ClN6O/c20-15-7-5-14(6-8-15)17(27)25-19(9-1-2-10-19)26-18(23-13-21)24-16-4-3-11-22-12-16/h3-8,11-12H,1-2,9-10H2,(H,25,27)(H2,23,24,26)
InChIKeyNKIDUPWYKVDGKD-UHFFFAOYSA-N
MW382.86 g/mol
LogP3.27
Rot. Bonds4

About 4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]cyclopentyl]benzamide

4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]cyclopentyl]benzamide (PubChem CID 87796974) has the molecular formula C19H19ClN6O and a molecular weight of 382.86 g/mol. Its IUPAC name is 4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]cyclopentyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]cyclopentyl]benzamide
PubChem CID87796974
Molecular FormulaC19H19ClN6O
Molecular Weight382.86 g/mol
Exact Mass382.13
IUPAC Name4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]cyclopentyl]benzamide
SMILESN#CN/C(=N\C1(NC(=O)c2ccc(Cl)cc2)CCCC1)Nc1cccnc1
InChIInChI=1S/C19H19ClN6O/c20-15-7-5-14(6-8-15)17(27)25-19(9-1-2-10-19)26-18(23-13-21)24-16-4-3-11-22-12-16/h3-8,11-12H,1-2,9-10H2,(H,25,27)(H2,23,24,26)
InChIKeyNKIDUPWYKVDGKD-UHFFFAOYSA-N
XLogP3.27
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 54582951
4-chloro-N-[(1S)-2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 91333617
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-hydroxy-2,2-dimethylpropyl]benzamide
CID 18770686
4-chloro-N-[5-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpent-4-enyl]benzamide
CID 173218707
4-chloro-N-[[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-(5-ethyl-1,3-dioxan-5-yl)methyl]benzamide
CID 18770521
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-methylsulfanylpropyl]benzamide
CID 18770618
4-[(4-chlorobenzoyl)amino]-N-pyridin-3-ylbenzamide
CID 38754764
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethyl-4-sulfamoylbutyl]benzamide
CID 18770649
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-methoxy-2,2-dimethylbutyl]benzamide
CID 18770668
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-(dimethylamino)-2,2-dimethylbutyl]benzamide
CID 18770767
N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide
CID 22953517
4-bromo-N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 91376987

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]cyclopentyl]benzamide?
The IUPAC name of 4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]cyclopentyl]benzamide (CID 87796974) is 4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]cyclopentyl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]cyclopentyl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]cyclopentyl]benzamide is N#CN/C(=N\C1(NC(=O)c2ccc(Cl)cc2)CCCC1)Nc1cccnc1.
What is the InChIKey of 4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]cyclopentyl]benzamide?
The InChIKey is NKIDUPWYKVDGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O/c20-15-7-5-14(6-8-15)17(27)25-19(9-1-2-10-19)26-18(23-13-21)24-16-4-3-11-22-12-16/h3-8,11-12H,1-2,9-10H2,(H,25,27)(H2,23,24,26).
What are the key properties of 4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]cyclopentyl]benzamide?
4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]cyclopentyl]benzamide has a molecular weight of 382.86 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]cyclopentyl]benzamide is sourced from PubChem (CID 87796974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).