N-[2-[7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide

C25H32N6O2S — CID 26332921

IUPACN-[2-[7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide
SMILESO=C(NCCc1nnc2n1CCN(C(=O)CCc1nc3ccccc3s1)CC2)C1CCCCC1
InChIInChI=1S/C25H32N6O2S/c32-24(11-10-23-27-19-8-4-5-9-20(19)34-23)30-15-13-22-29-28-21(31(22)17-16-30)12-14-26-25(33)18-6-2-1-3-7-18/h4-5,8-9,18H,1-3,6-7,10-17H2,(H,26,33)
InChIKeyWRQFAGJYEDQBIK-UHFFFAOYSA-N
MW480.64 g/mol
LogP3.14
Rot. Bonds7

About N-[2-[7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide

N-[2-[7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide (PubChem CID 26332921) has the molecular formula C25H32N6O2S and a molecular weight of 480.64 g/mol. Its IUPAC name is N-[2-[7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide
PubChem CID26332921
Molecular FormulaC25H32N6O2S
Molecular Weight480.64 g/mol
Exact Mass480.23
IUPAC NameN-[2-[7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide
SMILESO=C(NCCc1nnc2n1CCN(C(=O)CCc1nc3ccccc3s1)CC2)C1CCCCC1
InChIInChI=1S/C25H32N6O2S/c32-24(11-10-23-27-19-8-4-5-9-20(19)34-23)30-15-13-22-29-28-21(31(22)17-16-30)12-14-26-25(33)18-6-2-1-3-7-18/h4-5,8-9,18H,1-3,6-7,10-17H2,(H,26,33)
InChIKeyWRQFAGJYEDQBIK-UHFFFAOYSA-N
XLogP3.14
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide with MolForge

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
CID 55534714
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
CID 2516173
N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(cyclopentanecarbonyl)piperazine-1-carboxamide
CID 78886438
N-[2-(1,3-benzothiazol-2-yl)ethyl]oxane-4-carboxamide
CID 51207996
3-(1,3-benzothiazol-2-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60958041
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 46789652
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
1-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51151486
3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131918
3-(1,3-benzothiazol-2-yl)-1-[(3R)-3-(2-methoxybenzoyl)piperidin-1-yl]propan-1-one
CID 42564843

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide (CID 26332921) is N-[2-[7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide is O=C(NCCc1nnc2n1CCN(C(=O)CCc1nc3ccccc3s1)CC2)C1CCCCC1.
What is the InChIKey of N-[2-[7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide?
The InChIKey is WRQFAGJYEDQBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2S/c32-24(11-10-23-27-19-8-4-5-9-20(19)34-23)30-15-13-22-29-28-21(31(22)17-16-30)12-14-26-25(33)18-6-2-1-3-7-18/h4-5,8-9,18H,1-3,6-7,10-17H2,(H,26,33).
What are the key properties of N-[2-[7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide?
N-[2-[7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 480.64 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[3-(1,3-benzothiazol-2-yl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 26332921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).