1-[2-methyl-5-(tetrazol-1-yl)phenyl]-3-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea

C21H23N7O2 — CID 51952955

IUPAC1-[2-methyl-5-(tetrazol-1-yl)phenyl]-3-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea
SMILESCc1ccc(-n2cnnn2)cc1NC(=O)N[C@H](CN1CCCC1=O)c1ccccc1
InChIInChI=1S/C21H23N7O2/c1-15-9-10-17(28-14-22-25-26-28)12-18(15)23-21(30)24-19(16-6-3-2-4-7-16)13-27-11-5-8-20(27)29/h2-4,6-7,9-10,12,14,19H,5,8,11,13H2,1H3,(H2,23,24,30)/t19-/m1/s1
InChIKeyKXSIFTSGIKVCOF-LJQANCHMSA-N
MW405.46 g/mol
LogP2.46
Rot. Bonds6

About 1-[2-methyl-5-(tetrazol-1-yl)phenyl]-3-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea

1-[2-methyl-5-(tetrazol-1-yl)phenyl]-3-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea (PubChem CID 51952955) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 1-[2-methyl-5-(tetrazol-1-yl)phenyl]-3-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[2-methyl-5-(tetrazol-1-yl)phenyl]-3-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea
PubChem CID51952955
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name1-[2-methyl-5-(tetrazol-1-yl)phenyl]-3-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea
SMILESCc1ccc(-n2cnnn2)cc1NC(=O)N[C@H](CN1CCCC1=O)c1ccccc1
InChIInChI=1S/C21H23N7O2/c1-15-9-10-17(28-14-22-25-26-28)12-18(15)23-21(30)24-19(16-6-3-2-4-7-16)13-27-11-5-8-20(27)29/h2-4,6-7,9-10,12,14,19H,5,8,11,13H2,1H3,(H2,23,24,30)/t19-/m1/s1
InChIKeyKXSIFTSGIKVCOF-LJQANCHMSA-N
XLogP2.46
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-(tetrazol-1-yl)phenyl]-3-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea?
The IUPAC name of 1-[2-methyl-5-(tetrazol-1-yl)phenyl]-3-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea (CID 51952955) is 1-[2-methyl-5-(tetrazol-1-yl)phenyl]-3-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea.
What is the SMILES notation for 1-[2-methyl-5-(tetrazol-1-yl)phenyl]-3-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea?
The canonical SMILES for 1-[2-methyl-5-(tetrazol-1-yl)phenyl]-3-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea is Cc1ccc(-n2cnnn2)cc1NC(=O)N[C@H](CN1CCCC1=O)c1ccccc1.
What is the InChIKey of 1-[2-methyl-5-(tetrazol-1-yl)phenyl]-3-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea?
The InChIKey is KXSIFTSGIKVCOF-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-15-9-10-17(28-14-22-25-26-28)12-18(15)23-21(30)24-19(16-6-3-2-4-7-16)13-27-11-5-8-20(27)29/h2-4,6-7,9-10,12,14,19H,5,8,11,13H2,1H3,(H2,23,24,30)/t19-/m1/s1.
What are the key properties of 1-[2-methyl-5-(tetrazol-1-yl)phenyl]-3-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea?
1-[2-methyl-5-(tetrazol-1-yl)phenyl]-3-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea has a molecular weight of 405.46 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-(tetrazol-1-yl)phenyl]-3-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]urea is sourced from PubChem (CID 51952955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).