(3S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-1-ium-3-carboxamide

C14H18N3OS2+ — CID 8546820

IUPAC(3S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-1-ium-3-carboxamide
SMILESNC(=O)[C@H]1CCC[NH+](Cc2csc(-c3ccsc3)n2)C1
InChIInChI=1S/C14H17N3OS2/c15-13(18)10-2-1-4-17(6-10)7-12-9-20-14(16-12)11-3-5-19-8-11/h3,5,8-10H,1-2,4,6-7H2,(H2,15,18)/p+1/t10-/m0/s1
InChIKeyYNWYEXDHHUXBEG-JTQLQIEISA-O
MW308.45 g/mol
LogP1.15
Rot. Bonds4

About (3S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-1-ium-3-carboxamide

(3S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-1-ium-3-carboxamide (PubChem CID 8546820) has the molecular formula C14H18N3OS2+ and a molecular weight of 308.45 g/mol. Its IUPAC name is (3S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-1-ium-3-carboxamide
PubChem CID8546820
Molecular FormulaC14H18N3OS2+
Molecular Weight308.45 g/mol
Exact Mass308.09
IUPAC Name(3S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-1-ium-3-carboxamide
SMILESNC(=O)[C@H]1CCC[NH+](Cc2csc(-c3ccsc3)n2)C1
InChIInChI=1S/C14H17N3OS2/c15-13(18)10-2-1-4-17(6-10)7-12-9-20-14(16-12)11-3-5-19-8-11/h3,5,8-10H,1-2,4,6-7H2,(H2,15,18)/p+1/t10-/m0/s1
InChIKeyYNWYEXDHHUXBEG-JTQLQIEISA-O
XLogP1.15
TPSA60.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-Thiophen-3-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one
CID 47614957
1-{[2-(Thiophen-3-yl)-1,3-thiazol-4-yl]methyl}piperazine
CID 16227456
2-methyl-N-[2-[2-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]ethyl]propanamide
CID 53149509
N-(2-{2-[1-(Thiophene-3-carbonyl)piperidin-3-YL]-1,3-thiazol-4-YL}ethyl)cyclopropanecarboxamide
CID 71841720
2-methyl-N-(2-{2-[1-(3-thienylcarbonyl)piperidin-3-yl]-1,3-thiazol-4-yl}ethyl)propanamide
CID 71841753
N-[2-[2-[1-(thiophene-3-carbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]propanamide
CID 71841793
2,2,6,6-tetramethyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-4-amine
CID 75413341
(3S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 97189230
1-[4-(2,2-Difluoroethyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 49071081
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 49073738
2-(2-thiophen-3-yl-1,3-thiazol-4-yl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide
CID 55535369
N-[2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 126778417

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-1-ium-3-carboxamide (CID 8546820) is (3S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-1-ium-3-carboxamide is NC(=O)[C@H]1CCC[NH+](Cc2csc(-c3ccsc3)n2)C1.
What is the InChIKey of (3S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-1-ium-3-carboxamide?
The InChIKey is YNWYEXDHHUXBEG-JTQLQIEISA-O. The full InChI is InChI=1S/C14H17N3OS2/c15-13(18)10-2-1-4-17(6-10)7-12-9-20-14(16-12)11-3-5-19-8-11/h3,5,8-10H,1-2,4,6-7H2,(H2,15,18)/p+1/t10-/m0/s1.
What are the key properties of (3S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-1-ium-3-carboxamide?
(3S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-1-ium-3-carboxamide has a molecular weight of 308.45 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 8546820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).