(3S)-3-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide

C20H29N4OS2+ — CID 8679137

IUPAC(3S)-3-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide
SMILESS=C(NCCC[NH+]1CCOCC1)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C20H28N4OS2/c26-20(21-8-4-9-23-11-13-25-14-12-23)24-10-3-5-16(15-24)19-22-17-6-1-2-7-18(17)27-19/h1-2,6-7,16H,3-5,8-15H2,(H,21,26)/p+1/t16-/m0/s1
InChIKeyZMRZUAUYUQQACP-INIZCTEOSA-O
MW405.61 g/mol
LogP1.66
Rot. Bonds5

About (3S)-3-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide

(3S)-3-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide (PubChem CID 8679137) has the molecular formula C20H29N4OS2+ and a molecular weight of 405.61 g/mol. Its IUPAC name is (3S)-3-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name(3S)-3-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide
PubChem CID8679137
Molecular FormulaC20H29N4OS2+
Molecular Weight405.61 g/mol
Exact Mass405.18
IUPAC Name(3S)-3-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide
SMILESS=C(NCCC[NH+]1CCOCC1)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C20H28N4OS2/c26-20(21-8-4-9-23-11-13-25-14-12-23)24-10-3-5-16(15-24)19-22-17-6-1-2-7-18(17)27-19/h1-2,6-7,16H,3-5,8-15H2,(H,21,26)/p+1/t16-/m0/s1
InChIKeyZMRZUAUYUQQACP-INIZCTEOSA-O
XLogP1.66
TPSA41.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.61
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carbothioamide
CID 8679090
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 9235840
[5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxopentyl]urea
CID 9224007
N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-oxobutyl]furan-2-carboxamide
CID 39759523
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 94124003
N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide
CID 7036892
N-[3-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]furan-2-carboxamide
CID 9452134
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
4-benzoyl-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide
CID 8787567
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one
CID 9235881
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide?
The IUPAC name of (3S)-3-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide (CID 8679137) is (3S)-3-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide.
What is the SMILES notation for (3S)-3-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide?
The canonical SMILES for (3S)-3-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide is S=C(NCCC[NH+]1CCOCC1)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of (3S)-3-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide?
The InChIKey is ZMRZUAUYUQQACP-INIZCTEOSA-O. The full InChI is InChI=1S/C20H28N4OS2/c26-20(21-8-4-9-23-11-13-25-14-12-23)24-10-3-5-16(15-24)19-22-17-6-1-2-7-18(17)27-19/h1-2,6-7,16H,3-5,8-15H2,(H,21,26)/p+1/t16-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide?
(3S)-3-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide has a molecular weight of 405.61 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide is sourced from PubChem (CID 8679137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).