acetic acid;N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

C22H33N5O4S — CID 154921769

IUPACacetic acid;N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
SMILESCC(=O)O.CCn1cc(CN(C)C(=O)C2CCc3sc(N4CCOCC4)nc3C2)c(C)n1
InChIInChI=1S/C20H29N5O2S.C2H4O2/c1-4-25-13-16(14(2)22-25)12-23(3)19(26)15-5-6-18-17(11-15)21-20(28-18)24-7-9-27-10-8-24;1-2(3)4/h13,15H,4-12H2,1-3H3;1H3,(H,3,4)
InChIKeyPHEWJXKSWBRUAZ-UHFFFAOYSA-N
MW463.60 g/mol
LogP2.36
Rot. Bonds5

About acetic acid;N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

acetic acid;N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide (PubChem CID 154921769) has the molecular formula C22H33N5O4S and a molecular weight of 463.60 g/mol. Its IUPAC name is acetic acid;N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound Nameacetic acid;N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
PubChem CID154921769
Molecular FormulaC22H33N5O4S
Molecular Weight463.60 g/mol
Exact Mass463.23
IUPAC Nameacetic acid;N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
SMILESCC(=O)O.CCn1cc(CN(C)C(=O)C2CCc3sc(N4CCOCC4)nc3C2)c(C)n1
InChIInChI=1S/C20H29N5O2S.C2H4O2/c1-4-25-13-16(14(2)22-25)12-23(3)19(26)15-5-6-18-17(11-15)21-20(28-18)24-7-9-27-10-8-24;1-2(3)4/h13,15H,4-12H2,1-3H3;1H3,(H,3,4)
InChIKeyPHEWJXKSWBRUAZ-UHFFFAOYSA-N
XLogP2.36
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

formic acid;N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 154919111
N-benzyl-N-(2-hydroxyethyl)-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138384008
N-[(3-ethylimidazol-4-yl)methyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138386381
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138382384
(1R,6R)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 29092192
1-(2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carbonyl)piperidine-4-carboxamide
CID 138384583
2-morpholin-4-yl-N-[(E)-3-phenylprop-2-enyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138380472
N-[3-(3-methylphenyl)propyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138385548
2-morpholin-4-yl-N-[2-(1,3-thiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138385467
2-morpholin-4-yl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138384777
formic acid;[4-(2-hydroxyethyl)piperidin-1-yl]-(2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanone
CID 154919202
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-N-(1H-pyrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138387565

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide?
The IUPAC name of acetic acid;N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide (CID 154921769) is acetic acid;N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for acetic acid;N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for acetic acid;N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide is CC(=O)O.CCn1cc(CN(C)C(=O)C2CCc3sc(N4CCOCC4)nc3C2)c(C)n1.
What is the InChIKey of acetic acid;N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide?
The InChIKey is PHEWJXKSWBRUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S.C2H4O2/c1-4-25-13-16(14(2)22-25)12-23(3)19(26)15-5-6-18-17(11-15)21-20(28-18)24-7-9-27-10-8-24;1-2(3)4/h13,15H,4-12H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide?
acetic acid;N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide has a molecular weight of 463.60 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methyl-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 154921769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).