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

C33H54N8O3S2 — CID 174507026

IUPAC1,3-bis[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one
SMILESCC(C)N1CCN(C(C(=O)C(c2csc(CN3CCOCC3)n2)N2CCN(C(C)C)CC2)c2csc(CN3CCOCC3)n2)CC1
InChIInChI=1S/C33H54N8O3S2/c1-25(2)38-5-9-40(10-6-38)31(27-23-45-29(34-27)21-36-13-17-43-18-14-36)33(42)32(41-11-7-39(8-12-41)26(3)4)28-24-46-30(35-28)22-37-15-19-44-20-16-37/h23-26,31-32H,5-22H2,1-4H3
InChIKeyUTLRTLXOEBCOMF-UHFFFAOYSA-N
MW674.98 g/mol
LogP2.67
Rot. Bonds12

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

1,3-bis[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one (PubChem CID 174507026) has the molecular formula C33H54N8O3S2 and a molecular weight of 674.98 g/mol. Its IUPAC name is 1,3-bis[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one.

Molecular Properties

Compound Name1,3-bis[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one
PubChem CID174507026
Molecular FormulaC33H54N8O3S2
Molecular Weight674.98 g/mol
Exact Mass674.38
IUPAC Name1,3-bis[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one
SMILESCC(C)N1CCN(C(C(=O)C(c2csc(CN3CCOCC3)n2)N2CCN(C(C)C)CC2)c2csc(CN3CCOCC3)n2)CC1
InChIInChI=1S/C33H54N8O3S2/c1-25(2)38-5-9-40(10-6-38)31(27-23-45-29(34-27)21-36-13-17-43-18-14-36)33(42)32(41-11-7-39(8-12-41)26(3)4)28-24-46-30(35-28)22-37-15-19-44-20-16-37/h23-26,31-32H,5-22H2,1-4H3
InChIKeyUTLRTLXOEBCOMF-UHFFFAOYSA-N
XLogP2.67
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.98
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Related Compounds

1,3-bis[5-(morpholin-4-ylmethyl)thiophen-3-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one
CID 174507105
1-[4-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]phenyl]ethanone
CID 21135766
4-(chloromethyl)-2-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-thiazole
CID 43585535
3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid
CID 82120518
1-(4-methylpiperazin-1-yl)-2-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]ethanone
CID 110386953
N-methyl-N-[[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]methyl]propanamide
CID 108746674
N-[[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]methyl]butan-2-amine
CID 82515489
1-(4-ethylpiperazin-1-yl)-2-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]ethanone
CID 110386954
2,2,2-trifluoro-N-methyl-N-[[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]methyl]acetamide
CID 108768844
N-cyclopropyl-2-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]acetamide
CID 110386935
methyl N-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 110359921
[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 56715974

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one?
The IUPAC name of 1,3-bis[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one (CID 174507026) is 1,3-bis[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one.
What is the SMILES notation for 1,3-bis[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one?
The canonical SMILES for 1,3-bis[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one is CC(C)N1CCN(C(C(=O)C(c2csc(CN3CCOCC3)n2)N2CCN(C(C)C)CC2)c2csc(CN3CCOCC3)n2)CC1.
What is the InChIKey of 1,3-bis[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one?
The InChIKey is UTLRTLXOEBCOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54N8O3S2/c1-25(2)38-5-9-40(10-6-38)31(27-23-45-29(34-27)21-36-13-17-43-18-14-36)33(42)32(41-11-7-39(8-12-41)26(3)4)28-24-46-30(35-28)22-37-15-19-44-20-16-37/h23-26,31-32H,5-22H2,1-4H3.
What are the key properties of 1,3-bis[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one?
1,3-bis[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one has a molecular weight of 674.98 g/mol, XLogP of 2.67, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-1,3-bis(4-propan-2-ylpiperazin-1-yl)propan-2-one is sourced from PubChem (CID 174507026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).