4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-ethyl-1,4-diazepane-1-carboxamide

C13H22N4O3S2 — CID 155540701

IUPAC4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(S(=O)(=O)c2ccc(CN)s2)CC1
InChIInChI=1S/C13H22N4O3S2/c1-2-15-13(18)16-6-3-7-17(9-8-16)22(19,20)12-5-4-11(10-14)21-12/h4-5H,2-3,6-10,14H2,1H3,(H,15,18)
InChIKeyVNOFFHKXHDKADI-UHFFFAOYSA-N
MW346.48 g/mol
LogP0.63
Rot. Bonds4

About 4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-ethyl-1,4-diazepane-1-carboxamide

4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-ethyl-1,4-diazepane-1-carboxamide (PubChem CID 155540701) has the molecular formula C13H22N4O3S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-ethyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-ethyl-1,4-diazepane-1-carboxamide
PubChem CID155540701
Molecular FormulaC13H22N4O3S2
Molecular Weight346.48 g/mol
Exact Mass346.11
IUPAC Name4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(S(=O)(=O)c2ccc(CN)s2)CC1
InChIInChI=1S/C13H22N4O3S2/c1-2-15-13(18)16-6-3-7-17(9-8-16)22(19,20)12-5-4-11(10-14)21-12/h4-5H,2-3,6-10,14H2,1H3,(H,15,18)
InChIKeyVNOFFHKXHDKADI-UHFFFAOYSA-N
XLogP0.63
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-ethyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-ethyl-1,4-diazepane-1-carboxamide (CID 155540701) is 4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-ethyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-ethyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-ethyl-1,4-diazepane-1-carboxamide is CCNC(=O)N1CCCN(S(=O)(=O)c2ccc(CN)s2)CC1.
What is the InChIKey of 4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-ethyl-1,4-diazepane-1-carboxamide?
The InChIKey is VNOFFHKXHDKADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S2/c1-2-15-13(18)16-6-3-7-17(9-8-16)22(19,20)12-5-4-11(10-14)21-12/h4-5H,2-3,6-10,14H2,1H3,(H,15,18).
What are the key properties of 4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-ethyl-1,4-diazepane-1-carboxamide?
4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-ethyl-1,4-diazepane-1-carboxamide has a molecular weight of 346.48 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethyl)thiophen-2-yl]sulfonyl-N-ethyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 155540701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).