2-[4-[[amino-[(Z)-aminomethylideneamino]amino]methyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide

C18H21ClF2N6OS — CID 167286893

IUPAC2-[4-[[amino-[(Z)-aminomethylideneamino]amino]methyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide
SMILESN/C=N\N(N)Cc1ccc(C(C(=O)Nc2ncc(Cl)s2)C2CCC(F)(F)C2)cc1
InChIInChI=1S/C18H21ClF2N6OS/c19-14-8-24-17(29-14)26-16(28)15(13-5-6-18(20,21)7-13)12-3-1-11(2-4-12)9-27(23)25-10-22/h1-4,8,10,13,15H,5-7,9,23H2,(H2,22,25)(H,24,26,28)
InChIKeyWBXLVMYWYVWTBR-UHFFFAOYSA-N
MW442.92 g/mol
LogP3.53
Rot. Bonds7

About 2-[4-[[amino-[(Z)-aminomethylideneamino]amino]methyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide

2-[4-[[amino-[(Z)-aminomethylideneamino]amino]methyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide (PubChem CID 167286893) has the molecular formula C18H21ClF2N6OS and a molecular weight of 442.92 g/mol. Its IUPAC name is 2-[4-[[amino-[(Z)-aminomethylideneamino]amino]methyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide.

Molecular Properties

Compound Name2-[4-[[amino-[(Z)-aminomethylideneamino]amino]methyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide
PubChem CID167286893
Molecular FormulaC18H21ClF2N6OS
Molecular Weight442.92 g/mol
Exact Mass442.12
IUPAC Name2-[4-[[amino-[(Z)-aminomethylideneamino]amino]methyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide
SMILESN/C=N\N(N)Cc1ccc(C(C(=O)Nc2ncc(Cl)s2)C2CCC(F)(F)C2)cc1
InChIInChI=1S/C18H21ClF2N6OS/c19-14-8-24-17(29-14)26-16(28)15(13-5-6-18(20,21)7-13)12-3-1-11(2-4-12)9-27(23)25-10-22/h1-4,8,10,13,15H,5-7,9,23H2,(H2,22,25)(H,24,26,28)
InChIKeyWBXLVMYWYVWTBR-UHFFFAOYSA-N
XLogP3.53
TPSA109.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(Z)-N'-[amino(difluoromethyl)amino]carbamimidoyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide
CID 166456630
N-(6-chloro-2-pyridinyl)-2-(3,3-difluorocyclopentyl)-2-[4-[(Z)-N'-(methylamino)carbamimidoyl]phenyl]acetamide
CID 167286794
N-(5-chloro-2-pyridinyl)-2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide
CID 166456724
(2R)-N-(5-chloropyrazin-2-yl)-2-(3,4-dicyanophenyl)-2-[(1R)-3,3-difluorocyclopentyl]acetamide
CID 166456827
(2S)-N-(5-bromo-1,3,4-thiadiazol-2-yl)-2-[(1S)-3,3-difluorocyclopentyl]-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide
CID 166456667
2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 167286862
2-[4-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]phenyl]-2-(3,3-difluorocyclopentyl)-N-(3-fluorophenyl)acetamide
CID 167286842
N-(5-chloro-4-methyl-2-pyridinyl)-2-(3,3-difluorocyclopentyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]acetamide
CID 166456660
(2S)-2-(3,3-difluorocyclopentyl)-2-phenylacetic acid
CID 142025460
2-(4-bromophenyl)-2-(3,3-difluorocyclopentyl)acetic acid
CID 166456570
N-(6-chloropyridazin-3-yl)-2-(3,5-dicyanophenyl)-2-(3,3-difluorocyclopentyl)acetamide
CID 166456654
tert-butyl 2-(3,3-difluorocyclopentyl)-2-(4-methylphenyl)acetate
CID 58136426

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[amino-[(Z)-aminomethylideneamino]amino]methyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide?
The IUPAC name of 2-[4-[[amino-[(Z)-aminomethylideneamino]amino]methyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide (CID 167286893) is 2-[4-[[amino-[(Z)-aminomethylideneamino]amino]methyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide.
What is the SMILES notation for 2-[4-[[amino-[(Z)-aminomethylideneamino]amino]methyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide?
The canonical SMILES for 2-[4-[[amino-[(Z)-aminomethylideneamino]amino]methyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide is N/C=N\N(N)Cc1ccc(C(C(=O)Nc2ncc(Cl)s2)C2CCC(F)(F)C2)cc1.
What is the InChIKey of 2-[4-[[amino-[(Z)-aminomethylideneamino]amino]methyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide?
The InChIKey is WBXLVMYWYVWTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF2N6OS/c19-14-8-24-17(29-14)26-16(28)15(13-5-6-18(20,21)7-13)12-3-1-11(2-4-12)9-27(23)25-10-22/h1-4,8,10,13,15H,5-7,9,23H2,(H2,22,25)(H,24,26,28).
What are the key properties of 2-[4-[[amino-[(Z)-aminomethylideneamino]amino]methyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide?
2-[4-[[amino-[(Z)-aminomethylideneamino]amino]methyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide has a molecular weight of 442.92 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[amino-[(Z)-aminomethylideneamino]amino]methyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide is sourced from PubChem (CID 167286893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).