1-[2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]ethyl]-1-heptyl-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea;hydrate;dihydrochloride

C31H51Cl2N7O3S3 — CID 22272629

IUPAC1-[2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]ethyl]-1-heptyl-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea;hydrate;dihydrochloride
SMILESCCCCCCCN(CCN1CCN(CCCSc2nc3ccccc3o2)CC1)C(=O)Nc1c(SC)nc(C)nc1SC.Cl.Cl.O
InChIInChI=1S/C31H47N7O2S3.2ClH.H2O/c1-5-6-7-8-11-16-38(30(39)35-27-28(41-3)32-24(2)33-29(27)42-4)22-21-37-19-17-36(18-20-37)15-12-23-43-31-34-25-13-9-10-14-26(25)40-31;;;/h9-10,13-14H,5-8,11-12,15-23H2,1-4H3,(H,35,39);2*1H;1H2
InChIKeyJGCOKMSXNZKWSP-UHFFFAOYSA-N
MW736.90 g/mol
LogP6.99
Rot. Bonds17

About 1-[2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]ethyl]-1-heptyl-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea;hydrate;dihydrochloride

1-[2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]ethyl]-1-heptyl-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea;hydrate;dihydrochloride (PubChem CID 22272629) has the molecular formula C31H51Cl2N7O3S3 and a molecular weight of 736.90 g/mol. Its IUPAC name is 1-[2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]ethyl]-1-heptyl-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea;hydrate;dihydrochloride.

Molecular Properties

Compound Name1-[2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]ethyl]-1-heptyl-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea;hydrate;dihydrochloride
PubChem CID22272629
Molecular FormulaC31H51Cl2N7O3S3
Molecular Weight736.90 g/mol
Exact Mass735.26
IUPAC Name1-[2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]ethyl]-1-heptyl-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea;hydrate;dihydrochloride
SMILESCCCCCCCN(CCN1CCN(CCCSc2nc3ccccc3o2)CC1)C(=O)Nc1c(SC)nc(C)nc1SC.Cl.Cl.O
InChIInChI=1S/C31H47N7O2S3.2ClH.H2O/c1-5-6-7-8-11-16-38(30(39)35-27-28(41-3)32-24(2)33-29(27)42-4)22-21-37-19-17-36(18-20-37)15-12-23-43-31-34-25-13-9-10-14-26(25)40-31;;;/h9-10,13-14H,5-8,11-12,15-23H2,1-4H3,(H,35,39);2*1H;1H2
InChIKeyJGCOKMSXNZKWSP-UHFFFAOYSA-N
XLogP6.99
TPSA122.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.90
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]ethyl]-1-heptyl-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea;hydrate;dihydrochloride?
The IUPAC name of 1-[2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]ethyl]-1-heptyl-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea;hydrate;dihydrochloride (CID 22272629) is 1-[2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]ethyl]-1-heptyl-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea;hydrate;dihydrochloride.
What is the SMILES notation for 1-[2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]ethyl]-1-heptyl-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea;hydrate;dihydrochloride?
The canonical SMILES for 1-[2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]ethyl]-1-heptyl-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea;hydrate;dihydrochloride is CCCCCCCN(CCN1CCN(CCCSc2nc3ccccc3o2)CC1)C(=O)Nc1c(SC)nc(C)nc1SC.Cl.Cl.O.
What is the InChIKey of 1-[2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]ethyl]-1-heptyl-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea;hydrate;dihydrochloride?
The InChIKey is JGCOKMSXNZKWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N7O2S3.2ClH.H2O/c1-5-6-7-8-11-16-38(30(39)35-27-28(41-3)32-24(2)33-29(27)42-4)22-21-37-19-17-36(18-20-37)15-12-23-43-31-34-25-13-9-10-14-26(25)40-31;;;/h9-10,13-14H,5-8,11-12,15-23H2,1-4H3,(H,35,39);2*1H;1H2.
What are the key properties of 1-[2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]ethyl]-1-heptyl-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea;hydrate;dihydrochloride?
1-[2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]ethyl]-1-heptyl-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea;hydrate;dihydrochloride has a molecular weight of 736.90 g/mol, XLogP of 6.99, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]piperazin-1-yl]ethyl]-1-heptyl-3-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]urea;hydrate;dihydrochloride is sourced from PubChem (CID 22272629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).