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

C20H29N5O4S — CID 154919111

IUPACformic acid;N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
SMILESCN(CCc1cnn(C)c1)C(=O)C1CCc2sc(N3CCOCC3)nc2C1.O=CO
InChIInChI=1S/C19H27N5O2S.CH2O2/c1-22(6-5-14-12-20-23(2)13-14)18(25)15-3-4-17-16(11-15)21-19(27-17)24-7-9-26-10-8-24;2-1-3/h12-13,15H,3-11H2,1-2H3;1H,(H,2,3)
InChIKeyRLNDHWROONRNSN-UHFFFAOYSA-N
MW435.55 g/mol
LogP1.22
Rot. Bonds5

About 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

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 (PubChem CID 154919111) has the molecular formula C20H29N5O4S and a molecular weight of 435.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameformic acid;N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
PubChem CID154919111
Molecular FormulaC20H29N5O4S
Molecular Weight435.55 g/mol
Exact Mass435.19
IUPAC Nameformic acid;N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
SMILESCN(CCc1cnn(C)c1)C(=O)C1CCc2sc(N3CCOCC3)nc2C1.O=CO
InChIInChI=1S/C19H27N5O2S.CH2O2/c1-22(6-5-14-12-20-23(2)13-14)18(25)15-3-4-17-16(11-15)21-19(27-17)24-7-9-26-10-8-24;2-1-3/h12-13,15H,3-11H2,1-2H3;1H,(H,2,3)
InChIKeyRLNDHWROONRNSN-UHFFFAOYSA-N
XLogP1.22
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(CCc1cnn(C)c1)C(=O)C1CCc2sc(N3CCOCC3)nc2C1.O=CO.
What is the InChIKey of 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?
The InChIKey is RLNDHWROONRNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S.CH2O2/c1-22(6-5-14-12-20-23(2)13-14)18(25)15-3-4-17-16(11-15)21-19(27-17)24-7-9-26-10-8-24;2-1-3/h12-13,15H,3-11H2,1-2H3;1H,(H,2,3).
What are the key properties of 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?
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 has a molecular weight of 435.55 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154919111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).