N-[1-cyclohexyl-2-[(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methylamino]ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide

C28H42N4OS — CID 167016925

IUPACN-[1-cyclohexyl-2-[(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methylamino]ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
SMILESCC(C)c1ccc2nc(CCC(=O)NC(CNCC3=CCCN(C)C3)C3CCCCC3)sc2c1
InChIInChI=1S/C28H42N4OS/c1-20(2)23-11-12-24-26(16-23)34-28(31-24)14-13-27(33)30-25(22-9-5-4-6-10-22)18-29-17-21-8-7-15-32(3)19-21/h8,11-12,16,20,22,25,29H,4-7,9-10,13-15,17-19H2,1-3H3,(H,30,33)
InChIKeyVVNBMUGNXRBJTE-UHFFFAOYSA-N
MW482.74 g/mol
LogP5.27
Rot. Bonds10

About N-[1-cyclohexyl-2-[(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methylamino]ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide

N-[1-cyclohexyl-2-[(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methylamino]ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide (PubChem CID 167016925) has the molecular formula C28H42N4OS and a molecular weight of 482.74 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methylamino]ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-2-[(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methylamino]ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
PubChem CID167016925
Molecular FormulaC28H42N4OS
Molecular Weight482.74 g/mol
Exact Mass482.31
IUPAC NameN-[1-cyclohexyl-2-[(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methylamino]ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
SMILESCC(C)c1ccc2nc(CCC(=O)NC(CNCC3=CCCN(C)C3)C3CCCCC3)sc2c1
InChIInChI=1S/C28H42N4OS/c1-20(2)23-11-12-24-26(16-23)34-28(31-24)14-13-27(33)30-25(22-9-5-4-6-10-22)18-29-17-21-8-7-15-32(3)19-21/h8,11-12,16,20,22,25,29H,4-7,9-10,13-15,17-19H2,1-3H3,(H,30,33)
InChIKeyVVNBMUGNXRBJTE-UHFFFAOYSA-N
XLogP5.27
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.74
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-cyclohexyl-2-[(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methylamino]ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methylamino]ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of N-[1-cyclohexyl-2-[(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methylamino]ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide (CID 167016925) is N-[1-cyclohexyl-2-[(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methylamino]ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-[1-cyclohexyl-2-[(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methylamino]ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-[1-cyclohexyl-2-[(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methylamino]ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide is CC(C)c1ccc2nc(CCC(=O)NC(CNCC3=CCCN(C)C3)C3CCCCC3)sc2c1.
What is the InChIKey of N-[1-cyclohexyl-2-[(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methylamino]ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is VVNBMUGNXRBJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4OS/c1-20(2)23-11-12-24-26(16-23)34-28(31-24)14-13-27(33)30-25(22-9-5-4-6-10-22)18-29-17-21-8-7-15-32(3)19-21/h8,11-12,16,20,22,25,29H,4-7,9-10,13-15,17-19H2,1-3H3,(H,30,33).
What are the key properties of N-[1-cyclohexyl-2-[(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methylamino]ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide?
N-[1-cyclohexyl-2-[(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methylamino]ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 482.74 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-2-[(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methylamino]ethyl]-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 167016925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).