5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide

C25H28N4O5S — CID 135236077

IUPAC5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide
SMILESCOc1cc(CNC(=O)c2ccc(CN3CCN(C(=O)c4c(C)cc(=O)oc4C)CC3)s2)ccn1
InChIInChI=1S/C25H28N4O5S/c1-16-12-22(30)34-17(2)23(16)25(32)29-10-8-28(9-11-29)15-19-4-5-20(35-19)24(31)27-14-18-6-7-26-21(13-18)33-3/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,27,31)
InChIKeyDYAUFULBAGMSRN-UHFFFAOYSA-N
MW496.59 g/mol
LogP2.61
Rot. Bonds7

About 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide

5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide (PubChem CID 135236077) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide
PubChem CID135236077
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide
SMILESCOc1cc(CNC(=O)c2ccc(CN3CCN(C(=O)c4c(C)cc(=O)oc4C)CC3)s2)ccn1
InChIInChI=1S/C25H28N4O5S/c1-16-12-22(30)34-17(2)23(16)25(32)29-10-8-28(9-11-29)15-19-4-5-20(35-19)24(31)27-14-18-6-7-26-21(13-18)33-3/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,27,31)
InChIKeyDYAUFULBAGMSRN-UHFFFAOYSA-N
XLogP2.61
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide (CID 135236077) is 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide is COc1cc(CNC(=O)c2ccc(CN3CCN(C(=O)c4c(C)cc(=O)oc4C)CC3)s2)ccn1.
What is the InChIKey of 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide?
The InChIKey is DYAUFULBAGMSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-16-12-22(30)34-17(2)23(16)25(32)29-10-8-28(9-11-29)15-19-4-5-20(35-19)24(31)27-14-18-6-7-26-21(13-18)33-3/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,27,31).
What are the key properties of 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide?
5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,4-dimethyl-6-oxopyran-3-carbonyl)piperazin-1-yl]methyl]-N-[(2-methoxy-4-pyridinyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 135236077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).