12-phenyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4,8-triazacyclotetradecane-2,9-dione

C25H31N5O2S — CID 155916761

IUPAC12-phenyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4,8-triazacyclotetradecane-2,9-dione
SMILESO=C1CCC(c2ccccc2)CCNC(=O)CN(Cc2ccc(-c3ccn[nH]3)s2)CCCN1
InChIInChI=1S/C25H31N5O2S/c31-24-10-7-20(19-5-2-1-3-6-19)11-14-27-25(32)18-30(16-4-13-26-24)17-21-8-9-23(33-21)22-12-15-28-29-22/h1-3,5-6,8-9,12,15,20H,4,7,10-11,13-14,16-18H2,(H,26,31)(H,27,32)(H,28,29)
InChIKeyXGDPBBFSNPSIMG-UHFFFAOYSA-N
MW465.62 g/mol
LogP3.53
Rot. Bonds4

About 12-phenyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4,8-triazacyclotetradecane-2,9-dione

12-phenyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4,8-triazacyclotetradecane-2,9-dione (PubChem CID 155916761) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is 12-phenyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4,8-triazacyclotetradecane-2,9-dione.

Molecular Properties

Compound Name12-phenyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4,8-triazacyclotetradecane-2,9-dione
PubChem CID155916761
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Name12-phenyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4,8-triazacyclotetradecane-2,9-dione
SMILESO=C1CCC(c2ccccc2)CCNC(=O)CN(Cc2ccc(-c3ccn[nH]3)s2)CCCN1
InChIInChI=1S/C25H31N5O2S/c31-24-10-7-20(19-5-2-1-3-6-19)11-14-27-25(32)18-30(16-4-13-26-24)17-21-8-9-23(33-21)22-12-15-28-29-22/h1-3,5-6,8-9,12,15,20H,4,7,10-11,13-14,16-18H2,(H,26,31)(H,27,32)(H,28,29)
InChIKeyXGDPBBFSNPSIMG-UHFFFAOYSA-N
XLogP3.53
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 157013501
4-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155916989
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155918958
3-(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)-N,N-dimethylpropane-1-sulfonamide
CID 155919793
4-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155912621
4-[1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]azetidin-3-yl]pyridine
CID 131940360
4-[(2-methoxy-5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155915799
formic acid;methyl 2-[4-[(2,9-dioxo-12-phenyl-1,4,8-triazacyclotetradec-4-yl)methyl]phenoxy]acetate
CID 163341861
2-[4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperazin-1-yl]phenol
CID 91767079
4-ethyl-2-methyl-5-[(3S)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidin-3-yl]-1,2,4-triazol-3-one
CID 95206126
4-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155914946
4-(1,3-dihydro-2-benzofuran-4-carbonyl)-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
CID 155910756

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4,8-triazacyclotetradecane-2,9-dione?
The IUPAC name of 12-phenyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4,8-triazacyclotetradecane-2,9-dione (CID 155916761) is 12-phenyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4,8-triazacyclotetradecane-2,9-dione.
What is the SMILES notation for 12-phenyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4,8-triazacyclotetradecane-2,9-dione?
The canonical SMILES for 12-phenyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4,8-triazacyclotetradecane-2,9-dione is O=C1CCC(c2ccccc2)CCNC(=O)CN(Cc2ccc(-c3ccn[nH]3)s2)CCCN1.
What is the InChIKey of 12-phenyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4,8-triazacyclotetradecane-2,9-dione?
The InChIKey is XGDPBBFSNPSIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c31-24-10-7-20(19-5-2-1-3-6-19)11-14-27-25(32)18-30(16-4-13-26-24)17-21-8-9-23(33-21)22-12-15-28-29-22/h1-3,5-6,8-9,12,15,20H,4,7,10-11,13-14,16-18H2,(H,26,31)(H,27,32)(H,28,29).
What are the key properties of 12-phenyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4,8-triazacyclotetradecane-2,9-dione?
12-phenyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4,8-triazacyclotetradecane-2,9-dione has a molecular weight of 465.62 g/mol, XLogP of 3.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-1,4,8-triazacyclotetradecane-2,9-dione is sourced from PubChem (CID 155916761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).