(3S)-N-[5-[[(3R)-1-[(2Z)-penta-2,4-dienehydrazonoyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide

C25H31F3N8O2S — CID 177337490

IUPAC(3S)-N-[5-[[(3R)-1-[(2Z)-penta-2,4-dienehydrazonoyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
SMILESC=C/C=C\C(=N/N)N1CC[C@@H](Nc2nnc(NC(=O)[C@H]3CCCN(Cc4ccc(OC(F)(F)F)cc4)C3)s2)C1
InChIInChI=1S/C25H31F3N8O2S/c1-2-3-6-21(32-29)36-13-11-19(16-36)30-23-33-34-24(39-23)31-22(37)18-5-4-12-35(15-18)14-17-7-9-20(10-8-17)38-25(26,27)28/h2-3,6-10,18-19H,1,4-5,11-16,29H2,(H,30,33)(H,31,34,37)/b6-3-,32-21+/t18-,19+/m0/s1
InChIKeyFUPHMSHHHZRDQB-RJERHJNTSA-N
MW564.64 g/mol
LogP3.79
Rot. Bonds9

About (3S)-N-[5-[[(3R)-1-[(2Z)-penta-2,4-dienehydrazonoyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide

(3S)-N-[5-[[(3R)-1-[(2Z)-penta-2,4-dienehydrazonoyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 177337490) has the molecular formula C25H31F3N8O2S and a molecular weight of 564.64 g/mol. Its IUPAC name is (3S)-N-[5-[[(3R)-1-[(2Z)-penta-2,4-dienehydrazonoyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-[[(3R)-1-[(2Z)-penta-2,4-dienehydrazonoyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
PubChem CID177337490
Molecular FormulaC25H31F3N8O2S
Molecular Weight564.64 g/mol
Exact Mass564.22
IUPAC Name(3S)-N-[5-[[(3R)-1-[(2Z)-penta-2,4-dienehydrazonoyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
SMILESC=C/C=C\C(=N/N)N1CC[C@@H](Nc2nnc(NC(=O)[C@H]3CCCN(Cc4ccc(OC(F)(F)F)cc4)C3)s2)C1
InChIInChI=1S/C25H31F3N8O2S/c1-2-3-6-21(32-29)36-13-11-19(16-36)30-23-33-34-24(39-23)31-22(37)18-5-4-12-35(15-18)14-17-7-9-20(10-8-17)38-25(26,27)28/h2-3,6-10,18-19H,1,4-5,11-16,29H2,(H,30,33)(H,31,34,37)/b6-3-,32-21+/t18-,19+/m0/s1
InChIKeyFUPHMSHHHZRDQB-RJERHJNTSA-N
XLogP3.79
TPSA121.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-[[(3R)-1-[(2Z)-penta-2,4-dienehydrazonoyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[5-[[(3R)-1-[(2Z)-penta-2,4-dienehydrazonoyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide (CID 177337490) is (3S)-N-[5-[[(3R)-1-[(2Z)-penta-2,4-dienehydrazonoyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[5-[[(3R)-1-[(2Z)-penta-2,4-dienehydrazonoyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[5-[[(3R)-1-[(2Z)-penta-2,4-dienehydrazonoyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide is C=C/C=C\C(=N/N)N1CC[C@@H](Nc2nnc(NC(=O)[C@H]3CCCN(Cc4ccc(OC(F)(F)F)cc4)C3)s2)C1.
What is the InChIKey of (3S)-N-[5-[[(3R)-1-[(2Z)-penta-2,4-dienehydrazonoyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is FUPHMSHHHZRDQB-RJERHJNTSA-N. The full InChI is InChI=1S/C25H31F3N8O2S/c1-2-3-6-21(32-29)36-13-11-19(16-36)30-23-33-34-24(39-23)31-22(37)18-5-4-12-35(15-18)14-17-7-9-20(10-8-17)38-25(26,27)28/h2-3,6-10,18-19H,1,4-5,11-16,29H2,(H,30,33)(H,31,34,37)/b6-3-,32-21+/t18-,19+/m0/s1.
What are the key properties of (3S)-N-[5-[[(3R)-1-[(2Z)-penta-2,4-dienehydrazonoyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
(3S)-N-[5-[[(3R)-1-[(2Z)-penta-2,4-dienehydrazonoyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 564.64 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-[[(3R)-1-[(2Z)-penta-2,4-dienehydrazonoyl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 177337490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).