[4-(4-aminosulfanyl-2-fluorophenyl)sulfanylpiperazin-1-yl]-[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methanone

C25H31FN4O3S2 — CID 142427628

IUPAC[4-(4-aminosulfanyl-2-fluorophenyl)sulfanylpiperazin-1-yl]-[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methanone
SMILESNSc1ccc(SN2CCN(C(=O)c3cc(OCC4CCOCC4)nc(C4CC4)c3)CC2)c(F)c1
InChIInChI=1S/C25H31FN4O3S2/c26-21-15-20(34-27)3-4-23(21)35-30-9-7-29(8-10-30)25(31)19-13-22(18-1-2-18)28-24(14-19)33-16-17-5-11-32-12-6-17/h3-4,13-15,17-18H,1-2,5-12,16,27H2
InChIKeyOJQLUIVMNVXVSD-UHFFFAOYSA-N
MW518.68 g/mol
LogP4.33
Rot. Bonds8

About [4-(4-aminosulfanyl-2-fluorophenyl)sulfanylpiperazin-1-yl]-[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methanone

[4-(4-aminosulfanyl-2-fluorophenyl)sulfanylpiperazin-1-yl]-[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methanone (PubChem CID 142427628) has the molecular formula C25H31FN4O3S2 and a molecular weight of 518.68 g/mol. Its IUPAC name is [4-(4-aminosulfanyl-2-fluorophenyl)sulfanylpiperazin-1-yl]-[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(4-aminosulfanyl-2-fluorophenyl)sulfanylpiperazin-1-yl]-[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methanone
PubChem CID142427628
Molecular FormulaC25H31FN4O3S2
Molecular Weight518.68 g/mol
Exact Mass518.18
IUPAC Name[4-(4-aminosulfanyl-2-fluorophenyl)sulfanylpiperazin-1-yl]-[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methanone
SMILESNSc1ccc(SN2CCN(C(=O)c3cc(OCC4CCOCC4)nc(C4CC4)c3)CC2)c(F)c1
InChIInChI=1S/C25H31FN4O3S2/c26-21-15-20(34-27)3-4-23(21)35-30-9-7-29(8-10-30)25(31)19-13-22(18-1-2-18)28-24(14-19)33-16-17-5-11-32-12-6-17/h3-4,13-15,17-18H,1-2,5-12,16,27H2
InChIKeyOJQLUIVMNVXVSD-UHFFFAOYSA-N
XLogP4.33
TPSA80.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.68
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-aminosulfanyl-2-fluorophenyl)-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
CID 144930322
2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 135331270
4-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-fluorobenzenesulfonamide
CID 123554141
2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 135260201
4-[[1-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]piperidin-4-yl]methylsulfinyl]-3-fluorobenzenesulfonamide
CID 135331652
4-[(3aS,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide
CID 118394119
1-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-4-sulfinamide
CID 142427948
[6-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone
CID 123215207
[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-[5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
CID 126721511
[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone;quinoline
CID 175331417
4-[(3aR,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-3a-methoxy-6a-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3-fluorobenzenesulfonamide
CID 126738549
[2-(oxan-4-ylmethoxy)-4-pyridinyl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 121017408

Frequently Asked Questions

What is the IUPAC name of [4-(4-aminosulfanyl-2-fluorophenyl)sulfanylpiperazin-1-yl]-[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methanone?
The IUPAC name of [4-(4-aminosulfanyl-2-fluorophenyl)sulfanylpiperazin-1-yl]-[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methanone (CID 142427628) is [4-(4-aminosulfanyl-2-fluorophenyl)sulfanylpiperazin-1-yl]-[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methanone.
What is the SMILES notation for [4-(4-aminosulfanyl-2-fluorophenyl)sulfanylpiperazin-1-yl]-[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methanone?
The canonical SMILES for [4-(4-aminosulfanyl-2-fluorophenyl)sulfanylpiperazin-1-yl]-[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methanone is NSc1ccc(SN2CCN(C(=O)c3cc(OCC4CCOCC4)nc(C4CC4)c3)CC2)c(F)c1.
What is the InChIKey of [4-(4-aminosulfanyl-2-fluorophenyl)sulfanylpiperazin-1-yl]-[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methanone?
The InChIKey is OJQLUIVMNVXVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3S2/c26-21-15-20(34-27)3-4-23(21)35-30-9-7-29(8-10-30)25(31)19-13-22(18-1-2-18)28-24(14-19)33-16-17-5-11-32-12-6-17/h3-4,13-15,17-18H,1-2,5-12,16,27H2.
What are the key properties of [4-(4-aminosulfanyl-2-fluorophenyl)sulfanylpiperazin-1-yl]-[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methanone?
[4-(4-aminosulfanyl-2-fluorophenyl)sulfanylpiperazin-1-yl]-[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methanone has a molecular weight of 518.68 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-aminosulfanyl-2-fluorophenyl)sulfanylpiperazin-1-yl]-[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methanone is sourced from PubChem (CID 142427628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).