N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide

C19H28F2N4O2S — CID 8561515

IUPACN-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCCN(C(=S)Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C19H28F2N4O2S/c1-19(2,3)23-16(26)13-24-9-4-10-25(12-11-24)18(28)22-14-5-7-15(8-6-14)27-17(20)21/h5-8,17H,4,9-13H2,1-3H3,(H,22,28)(H,23,26)
InChIKeyQEHNTKHYLWQYHA-UHFFFAOYSA-N
MW414.52 g/mol
LogP2.91
Rot. Bonds5

About N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide

N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 8561515) has the molecular formula C19H28F2N4O2S and a molecular weight of 414.52 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
PubChem CID8561515
Molecular FormulaC19H28F2N4O2S
Molecular Weight414.52 g/mol
Exact Mass414.19
IUPAC NameN-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCCN(C(=S)Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C19H28F2N4O2S/c1-19(2,3)23-16(26)13-24-9-4-10-25(12-11-24)18(28)22-14-5-7-15(8-6-14)27-17(20)21/h5-8,17H,4,9-13H2,1-3H3,(H,22,28)(H,23,26)
InChIKeyQEHNTKHYLWQYHA-UHFFFAOYSA-N
XLogP2.91
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide
CID 9213724
2-[4-[2-(tert-butylamino)-2-oxoethyl]-1,4-diazepan-1-yl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 9131152
N-tert-butyl-2-[4-[(4-ethoxyphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9213671
N-tert-butyl-2-[4-[(4-butylphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 8561480
N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide
CID 9213736
N-(4-fluorophenyl)-2-[4-[(4-phenylmethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 3783930
4-[2-(cyclopropylamino)-2-oxoethyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide
CID 86987372
2-[4-[2-[4-(difluoromethoxy)phenyl]acetyl]piperazin-1-yl]-N-phenylacetamide
CID 34435186
ethyl 1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-3-carboxylate
CID 3430005
4-[2-(tert-butylamino)-2-oxoethyl]-N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 30886196
1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-4-carboxamide
CID 7943164
N-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 2372157

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide (CID 8561515) is N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide is CC(C)(C)NC(=O)CN1CCCN(C(=S)Nc2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is QEHNTKHYLWQYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N4O2S/c1-19(2,3)23-16(26)13-24-9-4-10-25(12-11-24)18(28)22-14-5-7-15(8-6-14)27-17(20)21/h5-8,17H,4,9-13H2,1-3H3,(H,22,28)(H,23,26).
What are the key properties of N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide?
N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 414.52 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 8561515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).