N-methyl-N-(1-methylpiperidin-4-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

C25H33N5O2S2 — CID 3873768

IUPACN-methyl-N-(1-methylpiperidin-4-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESC=CCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)N(C)C3CCN(C)CC3)cs2)CC1
InChIInChI=1S/C25H33N5O2S2/c1-4-16-33-23-20(6-5-11-26-23)24(31)30-14-7-18(8-15-30)22-27-21(17-34-22)25(32)29(3)19-9-12-28(2)13-10-19/h4-6,11,17-19H,1,7-10,12-16H2,2-3H3
InChIKeyVYQQIFYBIHOGOW-UHFFFAOYSA-N
MW499.71 g/mol
LogP4.00
Rot. Bonds7

About N-methyl-N-(1-methylpiperidin-4-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-methyl-N-(1-methylpiperidin-4-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3873768) has the molecular formula C25H33N5O2S2 and a molecular weight of 499.71 g/mol. Its IUPAC name is N-methyl-N-(1-methylpiperidin-4-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(1-methylpiperidin-4-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3873768
Molecular FormulaC25H33N5O2S2
Molecular Weight499.71 g/mol
Exact Mass499.21
IUPAC NameN-methyl-N-(1-methylpiperidin-4-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESC=CCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)N(C)C3CCN(C)CC3)cs2)CC1
InChIInChI=1S/C25H33N5O2S2/c1-4-16-33-23-20(6-5-11-26-23)24(31)30-14-7-18(8-15-30)22-27-21(17-34-22)25(32)29(3)19-9-12-28(2)13-10-19/h4-6,11,17-19H,1,7-10,12-16H2,2-3H3
InChIKeyVYQQIFYBIHOGOW-UHFFFAOYSA-N
XLogP4.00
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.71
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-N'-phenyl-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3688052
2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 4999346
N-[(3-methylphenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3860646
methyl 3-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-2-carboxylate
CID 3280781
N-(2,3-dihydro-1H-inden-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3693688
ethyl 3-[[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate
CID 3827097
[4-[4-[4-[(Z)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(2-prop-2-enylsulfanyl-3-pyridinyl)methanone
CID 74229101
N'-(benzenesulfonyl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3695795
2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-N-quinolin-6-yl-1,3-thiazole-4-carboxamide
CID 3446704
propan-2-yl 1-[2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylate
CID 3604242
N-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3839267
N-[(2-nitrophenyl)methyl]-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3783715

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3873768) is N-methyl-N-(1-methylpiperidin-4-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-methyl-N-(1-methylpiperidin-4-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-methyl-N-(1-methylpiperidin-4-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is C=CCSc1ncccc1C(=O)N1CCC(c2nc(C(=O)N(C)C3CCN(C)CC3)cs2)CC1.
What is the InChIKey of N-methyl-N-(1-methylpiperidin-4-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is VYQQIFYBIHOGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2S2/c1-4-16-33-23-20(6-5-11-26-23)24(31)30-14-7-18(8-15-30)22-27-21(17-34-22)25(32)29(3)19-9-12-28(2)13-10-19/h4-6,11,17-19H,1,7-10,12-16H2,2-3H3.
What are the key properties of N-methyl-N-(1-methylpiperidin-4-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-methyl-N-(1-methylpiperidin-4-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 499.71 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1-methylpiperidin-4-yl)-2-[1-(2-prop-2-enylsulfanylpyridine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3873768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).