N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide

C20H26N4O5S2 — CID 24978828

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
SMILESCc1cc(NC(=O)CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)no1
InChIInChI=1S/C20H26N4O5S2/c1-15-11-18(23-29-15)22-20(26)14-30-13-19(25)21-16-7-6-8-17(12-16)31(27,28)24-9-4-2-3-5-10-24/h6-8,11-12H,2-5,9-10,13-14H2,1H3,(H,21,25)(H,22,23,26)
InChIKeyACNFUNVQYXCMHW-UHFFFAOYSA-N
MW466.59 g/mol
LogP2.86
Rot. Bonds8

About N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide

N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide (PubChem CID 24978828) has the molecular formula C20H26N4O5S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
PubChem CID24978828
Molecular FormulaC20H26N4O5S2
Molecular Weight466.59 g/mol
Exact Mass466.13
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
SMILESCc1cc(NC(=O)CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)no1
InChIInChI=1S/C20H26N4O5S2/c1-15-11-18(23-29-15)22-20(26)14-30-13-19(25)21-16-7-6-8-17(12-16)31(27,28)24-9-4-2-3-5-10-24/h6-8,11-12H,2-5,9-10,13-14H2,1H3,(H,21,25)(H,22,23,26)
InChIKeyACNFUNVQYXCMHW-UHFFFAOYSA-N
XLogP2.86
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide (CID 24978828) is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide is Cc1cc(NC(=O)CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)no1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide?
The InChIKey is ACNFUNVQYXCMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S2/c1-15-11-18(23-29-15)22-20(26)14-30-13-19(25)21-16-7-6-8-17(12-16)31(27,28)24-9-4-2-3-5-10-24/h6-8,11-12H,2-5,9-10,13-14H2,1H3,(H,21,25)(H,22,23,26).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide has a molecular weight of 466.59 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 24978828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).