(Z)-N-[(3,5-difluoro-2-pyridinyl)methyl]-3-[1-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]ethylideneamino]-2-sulfanylprop-2-enamide

C22H31F2N5OS — CID 156735147

IUPAC(Z)-N-[(3,5-difluoro-2-pyridinyl)methyl]-3-[1-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]ethylideneamino]-2-sulfanylprop-2-enamide
SMILESC/C(=N\C=C(/S)C(=O)NCc1ncc(F)cc1F)N1CCC(N2CCCC(C)C2)CC1
InChIInChI=1S/C22H31F2N5OS/c1-15-4-3-7-29(14-15)18-5-8-28(9-6-18)16(2)25-13-21(31)22(30)27-12-20-19(24)10-17(23)11-26-20/h10-11,13,15,18,31H,3-9,12,14H2,1-2H3,(H,27,30)/b21-13-,25-16+
InChIKeyVVAIDIUXKRMOEP-LGUYEZQYSA-N
MW451.59 g/mol
LogP3.36
Rot. Bonds5

About (Z)-N-[(3,5-difluoro-2-pyridinyl)methyl]-3-[1-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]ethylideneamino]-2-sulfanylprop-2-enamide

(Z)-N-[(3,5-difluoro-2-pyridinyl)methyl]-3-[1-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]ethylideneamino]-2-sulfanylprop-2-enamide (PubChem CID 156735147) has the molecular formula C22H31F2N5OS and a molecular weight of 451.59 g/mol. Its IUPAC name is (Z)-N-[(3,5-difluoro-2-pyridinyl)methyl]-3-[1-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]ethylideneamino]-2-sulfanylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(3,5-difluoro-2-pyridinyl)methyl]-3-[1-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]ethylideneamino]-2-sulfanylprop-2-enamide
PubChem CID156735147
Molecular FormulaC22H31F2N5OS
Molecular Weight451.59 g/mol
Exact Mass451.22
IUPAC Name(Z)-N-[(3,5-difluoro-2-pyridinyl)methyl]-3-[1-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]ethylideneamino]-2-sulfanylprop-2-enamide
SMILESC/C(=N\C=C(/S)C(=O)NCc1ncc(F)cc1F)N1CCC(N2CCCC(C)C2)CC1
InChIInChI=1S/C22H31F2N5OS/c1-15-4-3-7-29(14-15)18-5-8-28(9-6-18)16(2)25-13-21(31)22(30)27-12-20-19(24)10-17(23)11-26-20/h10-11,13,15,18,31H,3-9,12,14H2,1-2H3,(H,27,30)/b21-13-,25-16+
InChIKeyVVAIDIUXKRMOEP-LGUYEZQYSA-N
XLogP3.36
TPSA60.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-difluoro-2-pyridinyl)methyl]-4-ethyl-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
CID 156735061
N-[(3-fluoro-2-pyridinyl)methyl]-4-[4-[(3R)-3-methylpiperidin-1-yl]piperidine-1-carbonyl]benzamide
CID 118182069
N-[(3,5-difluoro-2-pyridinyl)methyl]-5-methyl-2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-oxazole-4-carboxamide
CID 162435038
N-[(3,5-difluoro-2-pyridinyl)methyl]-2-(4-piperidin-1-ylpiperidin-1-yl)-1,3-thiazole-4-carboxamide
CID 156735206
2-[4-[(3R)-3-(cyclobutylmethoxy)piperidin-1-yl]piperidin-1-yl]-N-[(3,5-difluoro-2-pyridinyl)methyl]-1,3-thiazole-5-carboxamide
CID 162435001
N-[(2,6-difluorophenyl)methyl]-4-[4-(3-methylpiperidin-1-yl)piperidine-1-carbonyl]benzamide
CID 123562114
N-[(3,5-difluoro-2-pyridinyl)methyl]-2-(4-piperidin-1-ylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 156735184
N-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-[4-[(3R)-3-methylpiperidin-1-yl]piperidine-1-carbonyl]benzamide
CID 118182106
2-(4,4-difluorocyclohexyl)-N-[(3,5-difluoro-2-pyridinyl)methyl]acetamide
CID 177351676
[2-[1-(3-fluoro-2-pyridinyl)ethylamino]-4-methyl-1,3-thiazol-5-yl]-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]methanone
CID 176957497
N-[(4-fluorophenyl)methyl]-2-(3-methylpiperidin-1-yl)-2-oxoacetamide
CID 108523035
N-[2-(3,5-difluoro-2-pyridinyl)ethyl]acetamide
CID 69198720

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(3,5-difluoro-2-pyridinyl)methyl]-3-[1-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]ethylideneamino]-2-sulfanylprop-2-enamide?
The IUPAC name of (Z)-N-[(3,5-difluoro-2-pyridinyl)methyl]-3-[1-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]ethylideneamino]-2-sulfanylprop-2-enamide (CID 156735147) is (Z)-N-[(3,5-difluoro-2-pyridinyl)methyl]-3-[1-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]ethylideneamino]-2-sulfanylprop-2-enamide.
What is the SMILES notation for (Z)-N-[(3,5-difluoro-2-pyridinyl)methyl]-3-[1-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]ethylideneamino]-2-sulfanylprop-2-enamide?
The canonical SMILES for (Z)-N-[(3,5-difluoro-2-pyridinyl)methyl]-3-[1-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]ethylideneamino]-2-sulfanylprop-2-enamide is C/C(=N\C=C(/S)C(=O)NCc1ncc(F)cc1F)N1CCC(N2CCCC(C)C2)CC1.
What is the InChIKey of (Z)-N-[(3,5-difluoro-2-pyridinyl)methyl]-3-[1-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]ethylideneamino]-2-sulfanylprop-2-enamide?
The InChIKey is VVAIDIUXKRMOEP-LGUYEZQYSA-N. The full InChI is InChI=1S/C22H31F2N5OS/c1-15-4-3-7-29(14-15)18-5-8-28(9-6-18)16(2)25-13-21(31)22(30)27-12-20-19(24)10-17(23)11-26-20/h10-11,13,15,18,31H,3-9,12,14H2,1-2H3,(H,27,30)/b21-13-,25-16+.
What are the key properties of (Z)-N-[(3,5-difluoro-2-pyridinyl)methyl]-3-[1-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]ethylideneamino]-2-sulfanylprop-2-enamide?
(Z)-N-[(3,5-difluoro-2-pyridinyl)methyl]-3-[1-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]ethylideneamino]-2-sulfanylprop-2-enamide has a molecular weight of 451.59 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(3,5-difluoro-2-pyridinyl)methyl]-3-[1-[4-(3-methylpiperidin-1-yl)piperidin-1-yl]ethylideneamino]-2-sulfanylprop-2-enamide is sourced from PubChem (CID 156735147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).