N-[4-[[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]furan-2-carboxamide

C20H28N4O3S — CID 30190106

IUPACN-[4-[[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]furan-2-carboxamide
SMILESC[C@H]1C[C@H](C)CN(Cc2csc(NC(=O)CCCNC(=O)c3ccco3)n2)C1
InChIInChI=1S/C20H28N4O3S/c1-14-9-15(2)11-24(10-14)12-16-13-28-20(22-16)23-18(25)6-3-7-21-19(26)17-5-4-8-27-17/h4-5,8,13-15H,3,6-7,9-12H2,1-2H3,(H,21,26)(H,22,23,25)/t14-,15-/m0/s1
InChIKeyJPOBYTVXPVXZFD-GJZGRUSLSA-N
MW404.54 g/mol
LogP3.36
Rot. Bonds8

About N-[4-[[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]furan-2-carboxamide

N-[4-[[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]furan-2-carboxamide (PubChem CID 30190106) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[4-[[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]furan-2-carboxamide
PubChem CID30190106
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-[4-[[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]furan-2-carboxamide
SMILESC[C@H]1C[C@H](C)CN(Cc2csc(NC(=O)CCCNC(=O)c3ccco3)n2)C1
InChIInChI=1S/C20H28N4O3S/c1-14-9-15(2)11-24(10-14)12-16-13-28-20(22-16)23-18(25)6-3-7-21-19(26)17-5-4-8-27-17/h4-5,8,13-15H,3,6-7,9-12H2,1-2H3,(H,21,26)(H,22,23,25)/t14-,15-/m0/s1
InChIKeyJPOBYTVXPVXZFD-GJZGRUSLSA-N
XLogP3.36
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 30188973
N-[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 30188976
N-[4-[[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]furan-2-carboxamide
CID 25468282
N-[4-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]furan-2-carboxamide
CID 24611223
N-[4-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]cyclopropanecarboxamide
CID 46430396
N-[3-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 42933420
N-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 41227073
N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3-(pyrimidin-2-ylamino)propanamide
CID 51959514
N-[4-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 55519150
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 55629056
3-(1,3-benzodioxol-5-yl)-N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide
CID 30192815
5-bromo-N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 30189317

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]furan-2-carboxamide (CID 30190106) is N-[4-[[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]furan-2-carboxamide is C[C@H]1C[C@H](C)CN(Cc2csc(NC(=O)CCCNC(=O)c3ccco3)n2)C1.
What is the InChIKey of N-[4-[[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]furan-2-carboxamide?
The InChIKey is JPOBYTVXPVXZFD-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-14-9-15(2)11-24(10-14)12-16-13-28-20(22-16)23-18(25)6-3-7-21-19(26)17-5-4-8-27-17/h4-5,8,13-15H,3,6-7,9-12H2,1-2H3,(H,21,26)(H,22,23,25)/t14-,15-/m0/s1.
What are the key properties of N-[4-[[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]furan-2-carboxamide?
N-[4-[[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]furan-2-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-4-oxobutyl]furan-2-carboxamide is sourced from PubChem (CID 30190106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).