2,4,4-trimethyl-N-[6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-sulfanylhexanamide

C19H33N3OS2 — CID 144548103

IUPAC2,4,4-trimethyl-N-[6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-sulfanylhexanamide
SMILESCCCNC1CCc2nc(NC(=O)C(C)CC(C)(C)C(C)S)sc2C1
InChIInChI=1S/C19H33N3OS2/c1-6-9-20-14-7-8-15-16(10-14)25-18(21-15)22-17(23)12(2)11-19(4,5)13(3)24/h12-14,20,24H,6-11H2,1-5H3,(H,21,22,23)
InChIKeyXRGMVEHIHUAIET-UHFFFAOYSA-N
MW383.63 g/mol
LogP4.31
Rot. Bonds8

About 2,4,4-trimethyl-N-[6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-sulfanylhexanamide

2,4,4-trimethyl-N-[6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-sulfanylhexanamide (PubChem CID 144548103) has the molecular formula C19H33N3OS2 and a molecular weight of 383.63 g/mol. Its IUPAC name is 2,4,4-trimethyl-N-[6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-sulfanylhexanamide.

Molecular Properties

Compound Name2,4,4-trimethyl-N-[6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-sulfanylhexanamide
PubChem CID144548103
Molecular FormulaC19H33N3OS2
Molecular Weight383.63 g/mol
Exact Mass383.21
IUPAC Name2,4,4-trimethyl-N-[6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-sulfanylhexanamide
SMILESCCCNC1CCc2nc(NC(=O)C(C)CC(C)(C)C(C)S)sc2C1
InChIInChI=1S/C19H33N3OS2/c1-6-9-20-14-7-8-15-16(10-14)25-18(21-15)22-17(23)12(2)11-19(4,5)13(3)24/h12-14,20,24H,6-11H2,1-5H3,(H,21,22,23)
InChIKeyXRGMVEHIHUAIET-UHFFFAOYSA-N
XLogP4.31
TPSA54.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.63
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,4,4-trimethyl-N-[6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-sulfanylhexanamide with MolForge

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Related Compounds

(5Z,8Z,11Z,14Z,17Z)-N-[(2S)-4-methyl-1-oxo-1-[[(6R)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]pentan-2-yl]icosa-5,8,11,14,17-pentaenamide
CID 71510138
2-[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]-N-[6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 123319282
6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbaldehyde
CID 140994202
(2R,3R)-2,3-dihydroxybutanedioic acid;(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride
CID 10294259
6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydroiodide
CID 131853542
6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride
CID 11615735
(6S)-N-propyl-2-[(E)-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]diazenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine
CID 171703301
bis((E)-but-2-enedioic acid);6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
CID 137395465
(2S)-2-amino-N-(6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 119713639
(2S)-N-[(6S)-6-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-methylsulfonylpropanamide
CID 94112837
(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;dichloride;hydrate
CID 154730531
2-amino-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methylpentanamide
CID 54963900

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-N-[6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-sulfanylhexanamide?
The IUPAC name of 2,4,4-trimethyl-N-[6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-sulfanylhexanamide (CID 144548103) is 2,4,4-trimethyl-N-[6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-sulfanylhexanamide.
What is the SMILES notation for 2,4,4-trimethyl-N-[6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-sulfanylhexanamide?
The canonical SMILES for 2,4,4-trimethyl-N-[6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-sulfanylhexanamide is CCCNC1CCc2nc(NC(=O)C(C)CC(C)(C)C(C)S)sc2C1.
What is the InChIKey of 2,4,4-trimethyl-N-[6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-sulfanylhexanamide?
The InChIKey is XRGMVEHIHUAIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3OS2/c1-6-9-20-14-7-8-15-16(10-14)25-18(21-15)22-17(23)12(2)11-19(4,5)13(3)24/h12-14,20,24H,6-11H2,1-5H3,(H,21,22,23).
What are the key properties of 2,4,4-trimethyl-N-[6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-sulfanylhexanamide?
2,4,4-trimethyl-N-[6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-sulfanylhexanamide has a molecular weight of 383.63 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-N-[6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-5-sulfanylhexanamide is sourced from PubChem (CID 144548103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).