N-[4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]butyl]-4-phenylbenzamide

C27H34N4OS — CID 10389636

IUPACN-[4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]butyl]-4-phenylbenzamide
SMILESCCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2nc(N)sc2C1
InChIInChI=1S/C27H34N4OS/c1-2-17-31(23-14-15-24-25(19-23)33-27(28)30-24)18-7-6-16-29-26(32)22-12-10-21(11-13-22)20-8-4-3-5-9-20/h3-5,8-13,23H,2,6-7,14-19H2,1H3,(H2,28,30)(H,29,32)
InChIKeyYDIIMEYIGWYMMA-UHFFFAOYSA-N
MW462.66 g/mol
LogP5.17
Rot. Bonds10

About N-[4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]butyl]-4-phenylbenzamide

N-[4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]butyl]-4-phenylbenzamide (PubChem CID 10389636) has the molecular formula C27H34N4OS and a molecular weight of 462.66 g/mol. Its IUPAC name is N-[4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]butyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]butyl]-4-phenylbenzamide
PubChem CID10389636
Molecular FormulaC27H34N4OS
Molecular Weight462.66 g/mol
Exact Mass462.25
IUPAC NameN-[4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]butyl]-4-phenylbenzamide
SMILESCCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2nc(N)sc2C1
InChIInChI=1S/C27H34N4OS/c1-2-17-31(23-14-15-24-25(19-23)33-27(28)30-24)18-7-6-16-29-26(32)22-12-10-21(11-13-22)20-8-4-3-5-9-20/h3-5,8-13,23H,2,6-7,14-19H2,1H3,(H2,28,30)(H,29,32)
InChIKeyYDIIMEYIGWYMMA-UHFFFAOYSA-N
XLogP5.17
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]butyl]-4-phenylbenzamide?
The IUPAC name of N-[4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]butyl]-4-phenylbenzamide (CID 10389636) is N-[4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]butyl]-4-phenylbenzamide.
What is the SMILES notation for N-[4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]butyl]-4-phenylbenzamide?
The canonical SMILES for N-[4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]butyl]-4-phenylbenzamide is CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2nc(N)sc2C1.
What is the InChIKey of N-[4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]butyl]-4-phenylbenzamide?
The InChIKey is YDIIMEYIGWYMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4OS/c1-2-17-31(23-14-15-24-25(19-23)33-27(28)30-24)18-7-6-16-29-26(32)22-12-10-21(11-13-22)20-8-4-3-5-9-20/h3-5,8-13,23H,2,6-7,14-19H2,1H3,(H2,28,30)(H,29,32).
What are the key properties of N-[4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]butyl]-4-phenylbenzamide?
N-[4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]butyl]-4-phenylbenzamide has a molecular weight of 462.66 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-propylamino]butyl]-4-phenylbenzamide is sourced from PubChem (CID 10389636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).