1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[(4-piperidin-1-ylphenyl)methyl]pyrrole-3-sulfonamide

C22H29N5O3S — CID 53154912

IUPAC1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[(4-piperidin-1-ylphenyl)methyl]pyrrole-3-sulfonamide
SMILESCc1nnc(-c2c(S(=O)(=O)NCc3ccc(N4CCCCC4)cc3)c(C)n(C)c2C)o1
InChIInChI=1S/C22H29N5O3S/c1-15-20(22-25-24-17(3)30-22)21(16(2)26(15)4)31(28,29)23-14-18-8-10-19(11-9-18)27-12-6-5-7-13-27/h8-11,23H,5-7,12-14H2,1-4H3
InChIKeyQNWASHUWMKTHQH-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.47
Rot. Bonds6

About 1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[(4-piperidin-1-ylphenyl)methyl]pyrrole-3-sulfonamide

1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[(4-piperidin-1-ylphenyl)methyl]pyrrole-3-sulfonamide (PubChem CID 53154912) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[(4-piperidin-1-ylphenyl)methyl]pyrrole-3-sulfonamide.

Molecular Properties

Compound Name1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[(4-piperidin-1-ylphenyl)methyl]pyrrole-3-sulfonamide
PubChem CID53154912
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[(4-piperidin-1-ylphenyl)methyl]pyrrole-3-sulfonamide
SMILESCc1nnc(-c2c(S(=O)(=O)NCc3ccc(N4CCCCC4)cc3)c(C)n(C)c2C)o1
InChIInChI=1S/C22H29N5O3S/c1-15-20(22-25-24-17(3)30-22)21(16(2)26(15)4)31(28,29)23-14-18-8-10-19(11-9-18)27-12-6-5-7-13-27/h8-11,23H,5-7,12-14H2,1-4H3
InChIKeyQNWASHUWMKTHQH-UHFFFAOYSA-N
XLogP3.47
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1H-pyrazole-4-sulfonamide
CID 110405080
N-(1-benzylpiperidin-4-yl)-1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrole-3-sulfonamide
CID 53154860
4-(azepane-1-carbonyl)-1,2,5-trimethyl-N-[(4-methylphenyl)methyl]pyrrole-3-sulfonamide
CID 20945650
1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]pyrrole-3-sulfonamide
CID 53154873
N-benzyl-4-piperidin-1-ylbenzenesulfonamide
CID 735438
4-methoxy-2,3-dimethyl-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide
CID 100737435
4-methoxy-2,6-dimethyl-N-[(4-morpholin-4-ylphenyl)methyl]benzenesulfonamide
CID 94249243
2-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110405118
N-[(4-methoxyphenyl)methyl]-1,2,5-trimethyl-4-(pyrrolidine-1-carbonyl)pyrrole-3-sulfonamide
CID 20945312
1-ethylsulfonyl-4-(4-piperidin-1-ylphenyl)piperazine
CID 113079021
N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-1-amine
CID 83007159
2-oxo-N-[(4-pyrrolidin-1-ylphenyl)methyl]-3H-1,3-benzoxazole-6-sulfonamide
CID 110405075

Frequently Asked Questions

What is the IUPAC name of 1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[(4-piperidin-1-ylphenyl)methyl]pyrrole-3-sulfonamide?
The IUPAC name of 1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[(4-piperidin-1-ylphenyl)methyl]pyrrole-3-sulfonamide (CID 53154912) is 1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[(4-piperidin-1-ylphenyl)methyl]pyrrole-3-sulfonamide.
What is the SMILES notation for 1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[(4-piperidin-1-ylphenyl)methyl]pyrrole-3-sulfonamide?
The canonical SMILES for 1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[(4-piperidin-1-ylphenyl)methyl]pyrrole-3-sulfonamide is Cc1nnc(-c2c(S(=O)(=O)NCc3ccc(N4CCCCC4)cc3)c(C)n(C)c2C)o1.
What is the InChIKey of 1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[(4-piperidin-1-ylphenyl)methyl]pyrrole-3-sulfonamide?
The InChIKey is QNWASHUWMKTHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-15-20(22-25-24-17(3)30-22)21(16(2)26(15)4)31(28,29)23-14-18-8-10-19(11-9-18)27-12-6-5-7-13-27/h8-11,23H,5-7,12-14H2,1-4H3.
What are the key properties of 1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[(4-piperidin-1-ylphenyl)methyl]pyrrole-3-sulfonamide?
1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[(4-piperidin-1-ylphenyl)methyl]pyrrole-3-sulfonamide has a molecular weight of 443.57 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,5-trimethyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[(4-piperidin-1-ylphenyl)methyl]pyrrole-3-sulfonamide is sourced from PubChem (CID 53154912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).