N-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(3-methylpiperazin-1-yl)indazol-6-yl]sulfanyl-1-methylcyclopropan-1-amine

C19H23F2N7S2 — CID 170240382

About N-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(3-methylpiperazin-1-yl)indazol-6-yl]sulfanyl-1-methylcyclopropan-1-amine

N-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(3-methylpiperazin-1-yl)indazol-6-yl]sulfanyl-1-methylcyclopropan-1-amine (PubChem CID 170240382) has the molecular formula C19H23F2N7S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(3-methylpiperazin-1-yl)indazol-6-yl]sulfanyl-1-methylcyclopropan-1-amine.

Molecular Properties

• Compound Name: N-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(3-methylpiperazin-1-yl)indazol-6-yl]sulfanyl-1-methylcyclopropan-1-amine
• PubChem CID: 170240382
• Molecular Formula: C19H23F2N7S2
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.14
• IUPAC Name: N-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(3-methylpiperazin-1-yl)indazol-6-yl]sulfanyl-1-methylcyclopropan-1-amine
• SMILES: CC1CN(c2cc(SNC3(C)CC3)cc3c2cnn3-c2nnc(C(F)F)s2)CCN1
• InChI: InChI=1S/C19H23F2N7S2/c1-11-10-27(6-5-22-11)14-7-12(30-26-19(2)3-4-19)8-15-13(14)9-23-28(15)18-25-24-17(29-18)16(20)21/h7-9,11,16,22,26H,3-6,10H2,1-2H3
• InChIKey: JMSNILPRCBZOHF-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 70.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(3-methylpiperazin-1-yl)indazol-6-yl]sulfanyl-1-methylcyclopropan-1-amine?

The IUPAC name of N-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(3-methylpiperazin-1-yl)indazol-6-yl]sulfanyl-1-methylcyclopropan-1-amine (CID 170240382) is N-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(3-methylpiperazin-1-yl)indazol-6-yl]sulfanyl-1-methylcyclopropan-1-amine.

What is the SMILES notation for N-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(3-methylpiperazin-1-yl)indazol-6-yl]sulfanyl-1-methylcyclopropan-1-amine?

The canonical SMILES for N-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(3-methylpiperazin-1-yl)indazol-6-yl]sulfanyl-1-methylcyclopropan-1-amine is CC1CN(c2cc(SNC3(C)CC3)cc3c2cnn3-c2nnc(C(F)F)s2)CCN1.

What is the InChIKey of N-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(3-methylpiperazin-1-yl)indazol-6-yl]sulfanyl-1-methylcyclopropan-1-amine?

The InChIKey is JMSNILPRCBZOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N7S2/c1-11-10-27(6-5-22-11)14-7-12(30-26-19(2)3-4-19)8-15-13(14)9-23-28(15)18-25-24-17(29-18)16(20)21/h7-9,11,16,22,26H,3-6,10H2,1-2H3.

What are the key properties of N-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(3-methylpiperazin-1-yl)indazol-6-yl]sulfanyl-1-methylcyclopropan-1-amine?

N-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(3-methylpiperazin-1-yl)indazol-6-yl]sulfanyl-1-methylcyclopropan-1-amine has a molecular weight of 451.57 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-(3-methylpiperazin-1-yl)indazol-6-yl]sulfanyl-1-methylcyclopropan-1-amine is sourced from PubChem (CID 170240382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).