methyl 3-[acetyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate

C23H28N4O3S — CID 67476751

IUPACmethyl 3-[acetyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C2=CCCCC2)cc1N(C(C)=O)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H28N4O3S/c1-16(28)27(18-9-13-26(14-10-18)23-24-11-6-12-25-23)19-15-20(17-7-4-3-5-8-17)31-21(19)22(29)30-2/h6-7,11-12,15,18H,3-5,8-10,13-14H2,1-2H3
InChIKeyBMPLRWIPHVJCBW-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.30
Rot. Bonds5

About methyl 3-[acetyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate

methyl 3-[acetyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate (PubChem CID 67476751) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is methyl 3-[acetyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[acetyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate
PubChem CID67476751
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Namemethyl 3-[acetyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C2=CCCCC2)cc1N(C(C)=O)C1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H28N4O3S/c1-16(28)27(18-9-13-26(14-10-18)23-24-11-6-12-25-23)19-15-20(17-7-4-3-5-8-17)31-21(19)22(29)30-2/h6-7,11-12,15,18H,3-5,8-10,13-14H2,1-2H3
InChIKeyBMPLRWIPHVJCBW-UHFFFAOYSA-N
XLogP4.30
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-[acetyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate (CID 67476751) is methyl 3-[acetyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[acetyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[acetyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate is COC(=O)c1sc(C2=CCCCC2)cc1N(C(C)=O)C1CCN(c2ncccn2)CC1.
What is the InChIKey of methyl 3-[acetyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate?
The InChIKey is BMPLRWIPHVJCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-16(28)27(18-9-13-26(14-10-18)23-24-11-6-12-25-23)19-15-20(17-7-4-3-5-8-17)31-21(19)22(29)30-2/h6-7,11-12,15,18H,3-5,8-10,13-14H2,1-2H3.
What are the key properties of methyl 3-[acetyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate?
methyl 3-[acetyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate has a molecular weight of 440.57 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[acetyl-(1-pyrimidin-2-ylpiperidin-4-yl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 67476751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).