N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine

C29H36ClF3N8O3S — CID 135407956

IUPACN-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine
SMILESCC[C@H]1CN(c2ncc(NC3=NS(=O)(=O)N/C3=N\C3CC3)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H36ClF3N8O3S/c1-2-22-18-40(28-25(30)15-21(16-34-28)36-27-26(35-20-5-6-20)37-45(42,43)38-27)13-14-41(22)23-9-11-39(12-10-23)17-19-3-7-24(8-4-19)44-29(31,32)33/h3-4,7-8,15-16,20,22-23H,2,5-6,9-14,17-18H2,1H3,(H,35,37)(H,36,38)/t22-/m0/s1
InChIKeyYQWDRFQBLGTBDC-QFIPXVFZSA-N
MW669.17 g/mol
LogP4.42
Rot. Bonds8

About N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine

N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine (PubChem CID 135407956) has the molecular formula C29H36ClF3N8O3S and a molecular weight of 669.17 g/mol. Its IUPAC name is N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine.

Molecular Properties

Compound NameN-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine
PubChem CID135407956
Molecular FormulaC29H36ClF3N8O3S
Molecular Weight669.17 g/mol
Exact Mass668.23
IUPAC NameN-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine
SMILESCC[C@H]1CN(c2ncc(NC3=NS(=O)(=O)N/C3=N\C3CC3)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H36ClF3N8O3S/c1-2-22-18-40(28-25(30)15-21(16-34-28)36-27-26(35-20-5-6-20)37-45(42,43)38-27)13-14-41(22)23-9-11-39(12-10-23)17-19-3-7-24(8-4-19)44-29(31,32)33/h3-4,7-8,15-16,20,22-23H,2,5-6,9-14,17-18H2,1H3,(H,35,37)(H,36,38)/t22-/m0/s1
InChIKeyYQWDRFQBLGTBDC-QFIPXVFZSA-N
XLogP4.42
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.17
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine?
The IUPAC name of N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine (CID 135407956) is N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine.
What is the SMILES notation for N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine?
The canonical SMILES for N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine is CC[C@H]1CN(c2ncc(NC3=NS(=O)(=O)N/C3=N\C3CC3)cc2Cl)CCN1C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine?
The InChIKey is YQWDRFQBLGTBDC-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H36ClF3N8O3S/c1-2-22-18-40(28-25(30)15-21(16-34-28)36-27-26(35-20-5-6-20)37-45(42,43)38-27)13-14-41(22)23-9-11-39(12-10-23)17-19-3-7-24(8-4-19)44-29(31,32)33/h3-4,7-8,15-16,20,22-23H,2,5-6,9-14,17-18H2,1H3,(H,35,37)(H,36,38)/t22-/m0/s1.
What are the key properties of N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine?
N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine has a molecular weight of 669.17 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine is sourced from PubChem (CID 135407956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).