4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,4-diazepane-1-carboxamide

C27H35N5OS — CID 3961274

IUPAC4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)N1CCCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C27H35N5OS/c1-19(2)22-12-8-13-23(20(3)4)25(22)29-26(33)31-14-9-15-32(17-16-31)27-28-24(30-34-27)18-21-10-6-5-7-11-21/h5-8,10-13,19-20H,9,14-18H2,1-4H3,(H,29,33)
InChIKeyBEHADRXOHIZMIX-UHFFFAOYSA-N
MW477.68 g/mol
LogP6.12
Rot. Bonds6

About 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,4-diazepane-1-carboxamide

4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 3961274) has the molecular formula C27H35N5OS and a molecular weight of 477.68 g/mol. Its IUPAC name is 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID3961274
Molecular FormulaC27H35N5OS
Molecular Weight477.68 g/mol
Exact Mass477.26
IUPAC Name4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)N1CCCN(c2nc(Cc3ccccc3)ns2)CC1
InChIInChI=1S/C27H35N5OS/c1-19(2)22-12-8-13-23(20(3)4)25(22)29-26(33)31-14-9-15-32(17-16-31)27-28-24(30-34-27)18-21-10-6-5-7-11-21/h5-8,10-13,19-20H,9,14-18H2,1-4H3,(H,29,33)
InChIKeyBEHADRXOHIZMIX-UHFFFAOYSA-N
XLogP6.12
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.68
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 811303
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(4-methylsulfanylphenyl)-1,4-diazepane-1-carboxamide
CID 5225773
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 811293
N-(2,6-dimethylphenyl)-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazine-1-carboxamide
CID 3566550
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 3979772
(3S)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3,5,5-trimethylhexan-1-one
CID 7236970
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-chloropropan-1-one
CID 4261873
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 5162481
4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 3588808
N-(2-bromophenyl)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepane-1-carboxamide
CID 3606402
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one
CID 811252
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
CID 4043281

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,4-diazepane-1-carboxamide (CID 3961274) is 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,4-diazepane-1-carboxamide is CC(C)c1cccc(C(C)C)c1NC(=O)N1CCCN(c2nc(Cc3ccccc3)ns2)CC1.
What is the InChIKey of 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is BEHADRXOHIZMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5OS/c1-19(2)22-12-8-13-23(20(3)4)25(22)29-26(33)31-14-9-15-32(17-16-31)27-28-24(30-34-27)18-21-10-6-5-7-11-21/h5-8,10-13,19-20H,9,14-18H2,1-4H3,(H,29,33).
What are the key properties of 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,4-diazepane-1-carboxamide?
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 477.68 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 3961274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).