N-benzyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide

C22H30N4O2S — CID 110199702

IUPACN-benzyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESCc1ncsc1CN1CCCC(C(=O)NCc2ccccc2)CCNC(=O)CC1
InChIInChI=1S/C22H30N4O2S/c1-17-20(29-16-25-17)15-26-12-5-8-19(9-11-23-21(27)10-13-26)22(28)24-14-18-6-3-2-4-7-18/h2-4,6-7,16,19H,5,8-15H2,1H3,(H,23,27)(H,24,28)
InChIKeyVNCALXXPFGSADJ-UHFFFAOYSA-N
MW414.58 g/mol
LogP2.88
Rot. Bonds5

About N-benzyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide

N-benzyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110199702) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is N-benzyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
PubChem CID110199702
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC NameN-benzyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESCc1ncsc1CN1CCCC(C(=O)NCc2ccccc2)CCNC(=O)CC1
InChIInChI=1S/C22H30N4O2S/c1-17-20(29-16-25-17)15-26-12-5-8-19(9-11-23-21(27)10-13-26)22(28)24-14-18-6-3-2-4-7-18/h2-4,6-7,16,19H,5,8-15H2,1H3,(H,23,27)(H,24,28)
InChIKeyVNCALXXPFGSADJ-UHFFFAOYSA-N
XLogP2.88
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of N-benzyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide (CID 110199702) is N-benzyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for N-benzyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for N-benzyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide is Cc1ncsc1CN1CCCC(C(=O)NCc2ccccc2)CCNC(=O)CC1.
What is the InChIKey of N-benzyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is VNCALXXPFGSADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-17-20(29-16-25-17)15-26-12-5-8-19(9-11-23-21(27)10-13-26)22(28)24-14-18-6-3-2-4-7-18/h2-4,6-7,16,19H,5,8-15H2,1H3,(H,23,27)(H,24,28).
What are the key properties of N-benzyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
N-benzyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 414.58 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110199702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).