N-(4-piperidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide

C20H27N5O3S2 — CID 4826675

IUPACN-(4-piperidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2n1CCCCC2)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H27N5O3S2/c26-19(15-29-20-23-22-18-7-3-1-6-14-25(18)20)21-16-8-10-17(11-9-16)30(27,28)24-12-4-2-5-13-24/h8-11H,1-7,12-15H2,(H,21,26)
InChIKeyMFJMEMFKFFBBMA-UHFFFAOYSA-N
MW449.60 g/mol
LogP2.91
Rot. Bonds6

About N-(4-piperidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide

N-(4-piperidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide (PubChem CID 4826675) has the molecular formula C20H27N5O3S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-(4-piperidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(4-piperidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
PubChem CID4826675
Molecular FormulaC20H27N5O3S2
Molecular Weight449.60 g/mol
Exact Mass449.16
IUPAC NameN-(4-piperidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
SMILESO=C(CSc1nnc2n1CCCCC2)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H27N5O3S2/c26-19(15-29-20-23-22-18-7-3-1-6-14-25(18)20)21-16-8-10-17(11-9-16)30(27,28)24-12-4-2-5-13-24/h8-11H,1-7,12-15H2,(H,21,26)
InChIKeyMFJMEMFKFFBBMA-UHFFFAOYSA-N
XLogP2.91
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone
CID 7876932
N-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7877428
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2562940
2-(1-methyltetrazol-5-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 1140739
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 16585726
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4881141
N-(4-piperidin-1-ylsulfonylphenyl)-2-(10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-ylsulfanyl)acetamide
CID 3186536
2-cyclopentylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4821142
2-(1-phenylbenzimidazol-2-yl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 23739711
2-(4-nitrophenyl)sulfanyl-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 2121931
2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4988886
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 23876099

Frequently Asked Questions

What is the IUPAC name of N-(4-piperidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The IUPAC name of N-(4-piperidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide (CID 4826675) is N-(4-piperidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide.
What is the SMILES notation for N-(4-piperidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The canonical SMILES for N-(4-piperidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide is O=C(CSc1nnc2n1CCCCC2)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of N-(4-piperidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
The InChIKey is MFJMEMFKFFBBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S2/c26-19(15-29-20-23-22-18-7-3-1-6-14-25(18)20)21-16-8-10-17(11-9-16)30(27,28)24-12-4-2-5-13-24/h8-11H,1-7,12-15H2,(H,21,26).
What are the key properties of N-(4-piperidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide?
N-(4-piperidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide has a molecular weight of 449.60 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-piperidin-1-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide is sourced from PubChem (CID 4826675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).