N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-pyrrolidin-3-ylthiophene-3-carboxamide

C25H36N4O3S — CID 86764038

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-pyrrolidin-3-ylthiophene-3-carboxamide
SMILESCCN(c1sc(C2CCNC2)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C25H36N4O3S/c1-5-29(19-7-10-32-11-8-19)25-17(4)21(22(33-25)18-6-9-26-13-18)24(31)27-14-20-15(2)12-16(3)28-23(20)30/h12,18-19,26H,5-11,13-14H2,1-4H3,(H,27,31)(H,28,30)
InChIKeySMVSONNNCOXRPA-UHFFFAOYSA-N
MW472.66 g/mol
LogP3.37
Rot. Bonds7

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-pyrrolidin-3-ylthiophene-3-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-pyrrolidin-3-ylthiophene-3-carboxamide (PubChem CID 86764038) has the molecular formula C25H36N4O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-pyrrolidin-3-ylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-pyrrolidin-3-ylthiophene-3-carboxamide
PubChem CID86764038
Molecular FormulaC25H36N4O3S
Molecular Weight472.66 g/mol
Exact Mass472.25
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-pyrrolidin-3-ylthiophene-3-carboxamide
SMILESCCN(c1sc(C2CCNC2)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C25H36N4O3S/c1-5-29(19-7-10-32-11-8-19)25-17(4)21(22(33-25)18-6-9-26-13-18)24(31)27-14-20-15(2)12-16(3)28-23(20)30/h12,18-19,26H,5-11,13-14H2,1-4H3,(H,27,31)(H,28,30)
InChIKeySMVSONNNCOXRPA-UHFFFAOYSA-N
XLogP3.37
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-pyrrolidin-3-ylthiophene-3-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-pyrrolidin-3-ylthiophene-3-carboxamide (CID 86764038) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-pyrrolidin-3-ylthiophene-3-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-pyrrolidin-3-ylthiophene-3-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-pyrrolidin-3-ylthiophene-3-carboxamide is CCN(c1sc(C2CCNC2)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-pyrrolidin-3-ylthiophene-3-carboxamide?
The InChIKey is SMVSONNNCOXRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3S/c1-5-29(19-7-10-32-11-8-19)25-17(4)21(22(33-25)18-6-9-26-13-18)24(31)27-14-20-15(2)12-16(3)28-23(20)30/h12,18-19,26H,5-11,13-14H2,1-4H3,(H,27,31)(H,28,30).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-pyrrolidin-3-ylthiophene-3-carboxamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-pyrrolidin-3-ylthiophene-3-carboxamide has a molecular weight of 472.66 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[ethyl(oxan-4-yl)amino]-4-methyl-2-pyrrolidin-3-ylthiophene-3-carboxamide is sourced from PubChem (CID 86764038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).