2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide

C21H23N3O4S2 — CID 4005742

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3o2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H23N3O4S2/c1-15-9-10-16(13-19(15)30(26,27)24-11-5-2-6-12-24)22-20(25)14-29-21-23-17-7-3-4-8-18(17)28-21/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,22,25)
InChIKeyFUNOSWRWKPMOGD-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.04
Rot. Bonds6

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 4005742) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID4005742
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3o2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H23N3O4S2/c1-15-9-10-16(13-19(15)30(26,27)24-11-5-2-6-12-24)22-20(25)14-29-21-23-17-7-3-4-8-18(17)28-21/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,22,25)
InChIKeyFUNOSWRWKPMOGD-UHFFFAOYSA-N
XLogP4.04
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)acetamide
CID 975863
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3948996
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-pyridin-2-ylsulfanylacetamide
CID 16530317
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 16542611
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 55518314
2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3947415
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 24635451
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 3173793
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 1140841
2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 40809516

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide (CID 4005742) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc3ccccc3o2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is FUNOSWRWKPMOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-15-9-10-16(13-19(15)30(26,27)24-11-5-2-6-12-24)22-20(25)14-29-21-23-17-7-3-4-8-18(17)28-21/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,22,25).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 445.57 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4005742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).