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

C18H19ClF4N6OS — CID 166456630

IUPAC2-[4-[(Z)-N'-[amino(difluoromethyl)amino]carbamimidoyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide
SMILESN/C(=N\N(N)C(F)F)c1ccc(C(C(=O)Nc2ncc(Cl)s2)C2CCC(F)(F)C2)cc1
InChIInChI=1S/C18H19ClF4N6OS/c19-12-8-26-17(31-12)27-15(30)13(11-5-6-18(22,23)7-11)9-1-3-10(4-2-9)14(24)28-29(25)16(20)21/h1-4,8,11,13,16H,5-7,25H2,(H2,24,28)(H,26,27,30)
InChIKeyZQOAAWREQMUYFO-UHFFFAOYSA-N
MW478.90 g/mol
LogP3.97
Rot. Bonds7

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

2-[4-[(Z)-N'-[amino(difluoromethyl)amino]carbamimidoyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide (PubChem CID 166456630) has the molecular formula C18H19ClF4N6OS and a molecular weight of 478.90 g/mol. Its IUPAC name is 2-[4-[(Z)-N'-[amino(difluoromethyl)amino]carbamimidoyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide.

Molecular Properties

Compound Name2-[4-[(Z)-N'-[amino(difluoromethyl)amino]carbamimidoyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide
PubChem CID166456630
Molecular FormulaC18H19ClF4N6OS
Molecular Weight478.90 g/mol
Exact Mass478.10
IUPAC Name2-[4-[(Z)-N'-[amino(difluoromethyl)amino]carbamimidoyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide
SMILESN/C(=N\N(N)C(F)F)c1ccc(C(C(=O)Nc2ncc(Cl)s2)C2CCC(F)(F)C2)cc1
InChIInChI=1S/C18H19ClF4N6OS/c19-12-8-26-17(31-12)27-15(30)13(11-5-6-18(22,23)7-11)9-1-3-10(4-2-9)14(24)28-29(25)16(20)21/h1-4,8,11,13,16H,5-7,25H2,(H2,24,28)(H,26,27,30)
InChIKeyZQOAAWREQMUYFO-UHFFFAOYSA-N
XLogP3.97
TPSA109.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.90
LogP ≤ 53.97
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-N'-[amino(difluoromethyl)amino]carbamimidoyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide?
The IUPAC name of 2-[4-[(Z)-N'-[amino(difluoromethyl)amino]carbamimidoyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide (CID 166456630) is 2-[4-[(Z)-N'-[amino(difluoromethyl)amino]carbamimidoyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide.
What is the SMILES notation for 2-[4-[(Z)-N'-[amino(difluoromethyl)amino]carbamimidoyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide?
The canonical SMILES for 2-[4-[(Z)-N'-[amino(difluoromethyl)amino]carbamimidoyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide is N/C(=N\N(N)C(F)F)c1ccc(C(C(=O)Nc2ncc(Cl)s2)C2CCC(F)(F)C2)cc1.
What is the InChIKey of 2-[4-[(Z)-N'-[amino(difluoromethyl)amino]carbamimidoyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide?
The InChIKey is ZQOAAWREQMUYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF4N6OS/c19-12-8-26-17(31-12)27-15(30)13(11-5-6-18(22,23)7-11)9-1-3-10(4-2-9)14(24)28-29(25)16(20)21/h1-4,8,11,13,16H,5-7,25H2,(H2,24,28)(H,26,27,30).
What are the key properties of 2-[4-[(Z)-N'-[amino(difluoromethyl)amino]carbamimidoyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide?
2-[4-[(Z)-N'-[amino(difluoromethyl)amino]carbamimidoyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide has a molecular weight of 478.90 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-N'-[amino(difluoromethyl)amino]carbamimidoyl]phenyl]-N-(5-chloro-1,3-thiazol-2-yl)-2-(3,3-difluorocyclopentyl)acetamide is sourced from PubChem (CID 166456630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).