N-[5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-3-yl]cyclohexanecarboxamide

C27H33N5OS — CID 54226431

IUPACN-[5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-3-yl]cyclohexanecarboxamide
SMILESO=C(NC1CN(Cc2cnc[nH]2)c2ccccc2SN1CCc1ccccc1)C1CCCCC1
InChIInChI=1S/C27H33N5OS/c33-27(22-11-5-2-6-12-22)30-26-19-31(18-23-17-28-20-29-23)24-13-7-8-14-25(24)34-32(26)16-15-21-9-3-1-4-10-21/h1,3-4,7-10,13-14,17,20,22,26H,2,5-6,11-12,15-16,18-19H2,(H,28,29)(H,30,33)
InChIKeyQGENHASACPXETJ-UHFFFAOYSA-N
MW475.66 g/mol
LogP5.00
Rot. Bonds7

About N-[5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-3-yl]cyclohexanecarboxamide

N-[5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-3-yl]cyclohexanecarboxamide (PubChem CID 54226431) has the molecular formula C27H33N5OS and a molecular weight of 475.66 g/mol. Its IUPAC name is N-[5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-3-yl]cyclohexanecarboxamide
PubChem CID54226431
Molecular FormulaC27H33N5OS
Molecular Weight475.66 g/mol
Exact Mass475.24
IUPAC NameN-[5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-3-yl]cyclohexanecarboxamide
SMILESO=C(NC1CN(Cc2cnc[nH]2)c2ccccc2SN1CCc1ccccc1)C1CCCCC1
InChIInChI=1S/C27H33N5OS/c33-27(22-11-5-2-6-12-22)30-26-19-31(18-23-17-28-20-29-23)24-13-7-8-14-25(24)34-32(26)16-15-21-9-3-1-4-10-21/h1,3-4,7-10,13-14,17,20,22,26H,2,5-6,11-12,15-16,18-19H2,(H,28,29)(H,30,33)
InChIKeyQGENHASACPXETJ-UHFFFAOYSA-N
XLogP5.00
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.66
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-3-yl]cyclohexanecarboxamide (CID 54226431) is N-[5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-3-yl]cyclohexanecarboxamide is O=C(NC1CN(Cc2cnc[nH]2)c2ccccc2SN1CCc1ccccc1)C1CCCCC1.
What is the InChIKey of N-[5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-3-yl]cyclohexanecarboxamide?
The InChIKey is QGENHASACPXETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5OS/c33-27(22-11-5-2-6-12-22)30-26-19-31(18-23-17-28-20-29-23)24-13-7-8-14-25(24)34-32(26)16-15-21-9-3-1-4-10-21/h1,3-4,7-10,13-14,17,20,22,26H,2,5-6,11-12,15-16,18-19H2,(H,28,29)(H,30,33).
What are the key properties of N-[5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-3-yl]cyclohexanecarboxamide?
N-[5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-3-yl]cyclohexanecarboxamide has a molecular weight of 475.66 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,4-dihydro-1,2,5-benzothiadiazepin-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 54226431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).