N-[4-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide

C28H40N4O5S — CID 87730355

IUPACN-[4-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide
SMILESCCCCCC(=O)Nc1nc2c(s1)CCCC2C(=O)N1CCN(Cc2c(OC)cc(OC)cc2OC)CC1
InChIInChI=1S/C28H40N4O5S/c1-5-6-7-11-25(33)29-28-30-26-20(9-8-10-24(26)38-28)27(34)32-14-12-31(13-15-32)18-21-22(36-3)16-19(35-2)17-23(21)37-4/h16-17,20H,5-15,18H2,1-4H3,(H,29,30,33)
InChIKeyTVAOANMBFHYVBA-UHFFFAOYSA-N
MW544.72 g/mol
LogP4.45
Rot. Bonds11

About N-[4-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide

N-[4-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide (PubChem CID 87730355) has the molecular formula C28H40N4O5S and a molecular weight of 544.72 g/mol. Its IUPAC name is N-[4-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide.

Molecular Properties

Compound NameN-[4-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide
PubChem CID87730355
Molecular FormulaC28H40N4O5S
Molecular Weight544.72 g/mol
Exact Mass544.27
IUPAC NameN-[4-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide
SMILESCCCCCC(=O)Nc1nc2c(s1)CCCC2C(=O)N1CCN(Cc2c(OC)cc(OC)cc2OC)CC1
InChIInChI=1S/C28H40N4O5S/c1-5-6-7-11-25(33)29-28-30-26-20(9-8-10-24(26)38-28)27(34)32-14-12-31(13-15-32)18-21-22(36-3)16-19(35-2)17-23(21)37-4/h16-17,20H,5-15,18H2,1-4H3,(H,29,30,33)
InChIKeyTVAOANMBFHYVBA-UHFFFAOYSA-N
XLogP4.45
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.72
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide?
The IUPAC name of N-[4-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide (CID 87730355) is N-[4-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide.
What is the SMILES notation for N-[4-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide?
The canonical SMILES for N-[4-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide is CCCCCC(=O)Nc1nc2c(s1)CCCC2C(=O)N1CCN(Cc2c(OC)cc(OC)cc2OC)CC1.
What is the InChIKey of N-[4-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide?
The InChIKey is TVAOANMBFHYVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O5S/c1-5-6-7-11-25(33)29-28-30-26-20(9-8-10-24(26)38-28)27(34)32-14-12-31(13-15-32)18-21-22(36-3)16-19(35-2)17-23(21)37-4/h16-17,20H,5-15,18H2,1-4H3,(H,29,30,33).
What are the key properties of N-[4-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide?
N-[4-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide has a molecular weight of 544.72 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2,4,6-trimethoxyphenyl)methyl]piperazine-1-carbonyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]hexanamide is sourced from PubChem (CID 87730355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).