N-[2-(diethylamino)ethyl]-2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

C23H32N4O2S — CID 11235714

IUPACN-[2-(diethylamino)ethyl]-2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCCN(CC)CCNC(=O)C1CCCc2sc(NC(=O)CCc3ccccc3)nc21
InChIInChI=1S/C23H32N4O2S/c1-3-27(4-2)16-15-24-22(29)18-11-8-12-19-21(18)26-23(30-19)25-20(28)14-13-17-9-6-5-7-10-17/h5-7,9-10,18H,3-4,8,11-16H2,1-2H3,(H,24,29)(H,25,26,28)
InChIKeyFNCPXANWAWAVLZ-UHFFFAOYSA-N
MW428.60 g/mol
LogP3.59
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

N-[2-(diethylamino)ethyl]-2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 11235714) has the molecular formula C23H32N4O2S and a molecular weight of 428.60 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID11235714
Molecular FormulaC23H32N4O2S
Molecular Weight428.60 g/mol
Exact Mass428.22
IUPAC NameN-[2-(diethylamino)ethyl]-2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCCN(CC)CCNC(=O)C1CCCc2sc(NC(=O)CCc3ccccc3)nc21
InChIInChI=1S/C23H32N4O2S/c1-3-27(4-2)16-15-24-22(29)18-11-8-12-19-21(18)26-23(30-19)25-20(28)14-13-17-9-6-5-7-10-17/h5-7,9-10,18H,3-4,8,11-16H2,1-2H3,(H,24,29)(H,25,26,28)
InChIKeyFNCPXANWAWAVLZ-UHFFFAOYSA-N
XLogP3.59
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40936000
(4S)-2-benzamido-N-(2-phenylethyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 40945181
2-benzamido-N-(2-phenylethyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947066
2-benzamido-N-[(4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945259
N-benzyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945565
(4S)-2-[(4-methoxybenzoyl)amino]-N-(2-phenylethyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 41007228
N-butyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945709
N-[2-(4-chlorophenyl)ethyl]-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945657
2-benzamido-N-ethyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947039
2-[(4-fluorobenzoyl)amino]-N-(3-phenylpropyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947230
2-[(4-methylbenzoyl)amino]-N-(4-phenylbutan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945743
2-[(2-ethoxybenzoyl)amino]-N-[3-(3-methylphenyl)propyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 11294521

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 11235714) is N-[2-(diethylamino)ethyl]-2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is CCN(CC)CCNC(=O)C1CCCc2sc(NC(=O)CCc3ccccc3)nc21.
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is FNCPXANWAWAVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2S/c1-3-27(4-2)16-15-24-22(29)18-11-8-12-19-21(18)26-23(30-19)25-20(28)14-13-17-9-6-5-7-10-17/h5-7,9-10,18H,3-4,8,11-16H2,1-2H3,(H,24,29)(H,25,26,28).
What are the key properties of N-[2-(diethylamino)ethyl]-2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
N-[2-(diethylamino)ethyl]-2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 428.60 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 11235714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).