N-tert-butyl-4-[2-(5-chlorothiophen-2-yl)acetyl]-1,4-diazepane-1-carboxamide

C16H24ClN3O2S — CID 110813839

IUPACN-tert-butyl-4-[2-(5-chlorothiophen-2-yl)acetyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(C(=O)Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C16H24ClN3O2S/c1-16(2,3)18-15(22)20-8-4-7-19(9-10-20)14(21)11-12-5-6-13(17)23-12/h5-6H,4,7-11H2,1-3H3,(H,18,22)
InChIKeyGHIHJWZILASPPC-UHFFFAOYSA-N
MW357.91 g/mol
LogP2.99
Rot. Bonds2

About N-tert-butyl-4-[2-(5-chlorothiophen-2-yl)acetyl]-1,4-diazepane-1-carboxamide

N-tert-butyl-4-[2-(5-chlorothiophen-2-yl)acetyl]-1,4-diazepane-1-carboxamide (PubChem CID 110813839) has the molecular formula C16H24ClN3O2S and a molecular weight of 357.91 g/mol. Its IUPAC name is N-tert-butyl-4-[2-(5-chlorothiophen-2-yl)acetyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[2-(5-chlorothiophen-2-yl)acetyl]-1,4-diazepane-1-carboxamide
PubChem CID110813839
Molecular FormulaC16H24ClN3O2S
Molecular Weight357.91 g/mol
Exact Mass357.13
IUPAC NameN-tert-butyl-4-[2-(5-chlorothiophen-2-yl)acetyl]-1,4-diazepane-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCN(C(=O)Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C16H24ClN3O2S/c1-16(2,3)18-15(22)20-8-4-7-19(9-10-20)14(21)11-12-5-6-13(17)23-12/h5-6H,4,7-11H2,1-3H3,(H,18,22)
InChIKeyGHIHJWZILASPPC-UHFFFAOYSA-N
XLogP2.99
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.91
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(5-chlorothiophen-2-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110813837
2-(5-chlorothiophen-2-yl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone
CID 110806581
4-[2-(5-chlorothiophen-2-yl)acetyl]-N-cyclopentyl-1,4-diazepane-1-carboxamide
CID 110813840
N-tert-butyl-4-(2-thiophen-2-ylacetyl)-1,4-diazepane-1-carboxamide
CID 110811554
N-tert-butyl-4-[2-(4-chlorophenyl)acetyl]piperazine-1-carboxamide
CID 110810778
N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811839
2-(5-chlorothiophen-2-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110816949
4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide
CID 51084818
2-(5-chlorothiophen-2-yl)-1-piperazin-1-ylethanone
CID 82130418
N-tert-butyl-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813796
N-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811866
N-tert-butyl-4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813828

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[2-(5-chlorothiophen-2-yl)acetyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[2-(5-chlorothiophen-2-yl)acetyl]-1,4-diazepane-1-carboxamide (CID 110813839) is N-tert-butyl-4-[2-(5-chlorothiophen-2-yl)acetyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[2-(5-chlorothiophen-2-yl)acetyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[2-(5-chlorothiophen-2-yl)acetyl]-1,4-diazepane-1-carboxamide is CC(C)(C)NC(=O)N1CCCN(C(=O)Cc2ccc(Cl)s2)CC1.
What is the InChIKey of N-tert-butyl-4-[2-(5-chlorothiophen-2-yl)acetyl]-1,4-diazepane-1-carboxamide?
The InChIKey is GHIHJWZILASPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2S/c1-16(2,3)18-15(22)20-8-4-7-19(9-10-20)14(21)11-12-5-6-13(17)23-12/h5-6H,4,7-11H2,1-3H3,(H,18,22).
What are the key properties of N-tert-butyl-4-[2-(5-chlorothiophen-2-yl)acetyl]-1,4-diazepane-1-carboxamide?
N-tert-butyl-4-[2-(5-chlorothiophen-2-yl)acetyl]-1,4-diazepane-1-carboxamide has a molecular weight of 357.91 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[2-(5-chlorothiophen-2-yl)acetyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).