N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide

C21H28N4O5S2 — CID 31009791

IUPACN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
SMILESCc1cc(NC(=O)CSCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)no1
InChIInChI=1S/C21H28N4O5S2/c1-15-7-8-17(12-18(15)32(28,29)25-9-5-3-4-6-10-25)22-20(26)13-31-14-21(27)23-19-11-16(2)30-24-19/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyRBOJXDGSIIFEGG-UHFFFAOYSA-N
MW480.61 g/mol
LogP3.17
Rot. Bonds8

About N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide (PubChem CID 31009791) has the molecular formula C21H28N4O5S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
PubChem CID31009791
Molecular FormulaC21H28N4O5S2
Molecular Weight480.61 g/mol
Exact Mass480.15
IUPAC NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
SMILESCc1cc(NC(=O)CSCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)no1
InChIInChI=1S/C21H28N4O5S2/c1-15-7-8-17(12-18(15)32(28,29)25-9-5-3-4-6-10-25)22-20(26)13-31-14-21(27)23-19-11-16(2)30-24-19/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3,(H,22,26)(H,23,24,27)
InChIKeyRBOJXDGSIIFEGG-UHFFFAOYSA-N
XLogP3.17
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 55329432
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CID 26522243
4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 56694675
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 8761576
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4-oxopyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 22108544
3-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119263648
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-pyridin-2-ylsulfanylacetamide
CID 16530317
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 51297120
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-pyrazol-1-ylpropanamide
CID 86979931
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(2-oxoazepan-1-yl)acetamide
CID 31321213
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(4,5-dichloro-6-oxopyrimidin-1-yl)acetamide
CID 162727526

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide (CID 31009791) is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide is Cc1cc(NC(=O)CSCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)no1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide?
The InChIKey is RBOJXDGSIIFEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S2/c1-15-7-8-17(12-18(15)32(28,29)25-9-5-3-4-6-10-25)22-20(26)13-31-14-21(27)23-19-11-16(2)30-24-19/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3,(H,22,26)(H,23,24,27).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide?
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide has a molecular weight of 480.61 g/mol, XLogP of 3.17, 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)-4-methylphenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 31009791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).