1,3-bis[5-(morpholin-4-ylmethyl)thiophen-3-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one

C35H56N6O3S2 — CID 174507105

IUPAC1,3-bis[5-(morpholin-4-ylmethyl)thiophen-3-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one
SMILESCC(C)N1CCN(C(C(=O)C(c2csc(CN3CCOCC3)c2)N2CCN(C(C)C)CC2)c2csc(CN3CCOCC3)c2)CC1
InChIInChI=1S/C35H56N6O3S2/c1-27(2)38-5-9-40(10-6-38)33(29-21-31(45-25-29)23-36-13-17-43-18-14-36)35(42)34(41-11-7-39(8-12-41)28(3)4)30-22-32(46-26-30)24-37-15-19-44-20-16-37/h21-22,25-28,33-34H,5-20,23-24H2,1-4H3
InChIKeyBLRBMTBZBOSMMG-UHFFFAOYSA-N
MW673.01 g/mol
LogP3.88
Rot. Bonds12

About 1,3-bis[5-(morpholin-4-ylmethyl)thiophen-3-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one

1,3-bis[5-(morpholin-4-ylmethyl)thiophen-3-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one (PubChem CID 174507105) has the molecular formula C35H56N6O3S2 and a molecular weight of 673.01 g/mol. Its IUPAC name is 1,3-bis[5-(morpholin-4-ylmethyl)thiophen-3-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one.

Molecular Properties

Compound Name1,3-bis[5-(morpholin-4-ylmethyl)thiophen-3-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one
PubChem CID174507105
Molecular FormulaC35H56N6O3S2
Molecular Weight673.01 g/mol
Exact Mass672.39
IUPAC Name1,3-bis[5-(morpholin-4-ylmethyl)thiophen-3-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one
SMILESCC(C)N1CCN(C(C(=O)C(c2csc(CN3CCOCC3)c2)N2CCN(C(C)C)CC2)c2csc(CN3CCOCC3)c2)CC1
InChIInChI=1S/C35H56N6O3S2/c1-27(2)38-5-9-40(10-6-38)33(29-21-31(45-25-29)23-36-13-17-43-18-14-36)35(42)34(41-11-7-39(8-12-41)28(3)4)30-22-32(46-26-30)24-37-15-19-44-20-16-37/h21-22,25-28,33-34H,5-20,23-24H2,1-4H3
InChIKeyBLRBMTBZBOSMMG-UHFFFAOYSA-N
XLogP3.88
TPSA54.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.01
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[5-(morpholin-4-ylmethyl)thiophen-3-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one?
The IUPAC name of 1,3-bis[5-(morpholin-4-ylmethyl)thiophen-3-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one (CID 174507105) is 1,3-bis[5-(morpholin-4-ylmethyl)thiophen-3-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one.
What is the SMILES notation for 1,3-bis[5-(morpholin-4-ylmethyl)thiophen-3-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one?
The canonical SMILES for 1,3-bis[5-(morpholin-4-ylmethyl)thiophen-3-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one is CC(C)N1CCN(C(C(=O)C(c2csc(CN3CCOCC3)c2)N2CCN(C(C)C)CC2)c2csc(CN3CCOCC3)c2)CC1.
What is the InChIKey of 1,3-bis[5-(morpholin-4-ylmethyl)thiophen-3-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one?
The InChIKey is BLRBMTBZBOSMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N6O3S2/c1-27(2)38-5-9-40(10-6-38)33(29-21-31(45-25-29)23-36-13-17-43-18-14-36)35(42)34(41-11-7-39(8-12-41)28(3)4)30-22-32(46-26-30)24-37-15-19-44-20-16-37/h21-22,25-28,33-34H,5-20,23-24H2,1-4H3.
What are the key properties of 1,3-bis[5-(morpholin-4-ylmethyl)thiophen-3-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one?
1,3-bis[5-(morpholin-4-ylmethyl)thiophen-3-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one has a molecular weight of 673.01 g/mol, XLogP of 3.88, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[5-(morpholin-4-ylmethyl)thiophen-3-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one is sourced from PubChem (CID 174507105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).