3-methyl-N-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]but-2-enamide

C19H29N3OS — CID 56722238

IUPAC3-methyl-N-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]but-2-enamide
SMILESCC(C)=CC(=O)NCC1CCN(Cc2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C19H29N3OS/c1-14(2)11-18(23)20-12-15-7-9-22(10-8-15)13-19-21-16-5-3-4-6-17(16)24-19/h11,15H,3-10,12-13H2,1-2H3,(H,20,23)
InChIKeyOLJUGDMCMPDDNS-UHFFFAOYSA-N
MW347.53 g/mol
LogP3.32
Rot. Bonds5

About 3-methyl-N-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]but-2-enamide

3-methyl-N-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]but-2-enamide (PubChem CID 56722238) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is 3-methyl-N-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]but-2-enamide
PubChem CID56722238
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC Name3-methyl-N-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]but-2-enamide
SMILESCC(C)=CC(=O)NCC1CCN(Cc2nc3c(s2)CCCC3)CC1
InChIInChI=1S/C19H29N3OS/c1-14(2)11-18(23)20-12-15-7-9-22(10-8-15)13-19-21-16-5-3-4-6-17(16)24-19/h11,15H,3-10,12-13H2,1-2H3,(H,20,23)
InChIKeyOLJUGDMCMPDDNS-UHFFFAOYSA-N
XLogP3.32
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]but-2-enamide?
The IUPAC name of 3-methyl-N-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]but-2-enamide (CID 56722238) is 3-methyl-N-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]but-2-enamide.
What is the SMILES notation for 3-methyl-N-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]but-2-enamide?
The canonical SMILES for 3-methyl-N-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]but-2-enamide is CC(C)=CC(=O)NCC1CCN(Cc2nc3c(s2)CCCC3)CC1.
What is the InChIKey of 3-methyl-N-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]but-2-enamide?
The InChIKey is OLJUGDMCMPDDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-14(2)11-18(23)20-12-15-7-9-22(10-8-15)13-19-21-16-5-3-4-6-17(16)24-19/h11,15H,3-10,12-13H2,1-2H3,(H,20,23).
What are the key properties of 3-methyl-N-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]but-2-enamide?
3-methyl-N-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]but-2-enamide has a molecular weight of 347.53 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl]but-2-enamide is sourced from PubChem (CID 56722238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).