5-[[4-(2,2-dimethyl-5-oxooxolane-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide

C24H30N4O5S — CID 135236110

IUPAC5-[[4-(2,2-dimethyl-5-oxooxolane-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide
SMILESCOc1cc(CNC(=O)c2ccc(CN3CCN(C(=O)C4CC(=O)OC4(C)C)CC3)s2)ccn1
InChIInChI=1S/C24H30N4O5S/c1-24(2)18(13-21(29)33-24)23(31)28-10-8-27(9-11-28)15-17-4-5-19(34-17)22(30)26-14-16-6-7-25-20(12-16)32-3/h4-7,12,18H,8-11,13-15H2,1-3H3,(H,26,30)
InChIKeyKAEIKFQRHKSFAR-UHFFFAOYSA-N
MW486.59 g/mol
LogP2.07
Rot. Bonds7

About 5-[[4-(2,2-dimethyl-5-oxooxolane-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide

5-[[4-(2,2-dimethyl-5-oxooxolane-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide (PubChem CID 135236110) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is 5-[[4-(2,2-dimethyl-5-oxooxolane-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(2,2-dimethyl-5-oxooxolane-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide
PubChem CID135236110
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC Name5-[[4-(2,2-dimethyl-5-oxooxolane-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide
SMILESCOc1cc(CNC(=O)c2ccc(CN3CCN(C(=O)C4CC(=O)OC4(C)C)CC3)s2)ccn1
InChIInChI=1S/C24H30N4O5S/c1-24(2)18(13-21(29)33-24)23(31)28-10-8-27(9-11-28)15-17-4-5-19(34-17)22(30)26-14-16-6-7-25-20(12-16)32-3/h4-7,12,18H,8-11,13-15H2,1-3H3,(H,26,30)
InChIKeyKAEIKFQRHKSFAR-UHFFFAOYSA-N
XLogP2.07
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,2-dimethyl-5-oxooxolane-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(2,2-dimethyl-5-oxooxolane-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide (CID 135236110) is 5-[[4-(2,2-dimethyl-5-oxooxolane-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(2,2-dimethyl-5-oxooxolane-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(2,2-dimethyl-5-oxooxolane-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide is COc1cc(CNC(=O)c2ccc(CN3CCN(C(=O)C4CC(=O)OC4(C)C)CC3)s2)ccn1.
What is the InChIKey of 5-[[4-(2,2-dimethyl-5-oxooxolane-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide?
The InChIKey is KAEIKFQRHKSFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S/c1-24(2)18(13-21(29)33-24)23(31)28-10-8-27(9-11-28)15-17-4-5-19(34-17)22(30)26-14-16-6-7-25-20(12-16)32-3/h4-7,12,18H,8-11,13-15H2,1-3H3,(H,26,30).
What are the key properties of 5-[[4-(2,2-dimethyl-5-oxooxolane-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide?
5-[[4-(2,2-dimethyl-5-oxooxolane-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide has a molecular weight of 486.59 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,2-dimethyl-5-oxooxolane-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 135236110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).