1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[(1R)-1-(1-phenylcyclopentyl)ethyl]urea

C18H26N6O — CID 100703457

IUPAC1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[(1R)-1-(1-phenylcyclopentyl)ethyl]urea
SMILESC[C@H](NC(=O)N[C@H](C)C1(c2ccccc2)CCCC1)c1nnnn1C
InChIInChI=1S/C18H26N6O/c1-13(16-21-22-23-24(16)3)19-17(25)20-14(2)18(11-7-8-12-18)15-9-5-4-6-10-15/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H2,19,20,25)/t13-,14+/m0/s1
InChIKeyZSMIWAUJZCXBLJ-UONOGXRCSA-N
MW342.45 g/mol
LogP2.47
Rot. Bonds5

About 1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[(1R)-1-(1-phenylcyclopentyl)ethyl]urea

1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[(1R)-1-(1-phenylcyclopentyl)ethyl]urea (PubChem CID 100703457) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[(1R)-1-(1-phenylcyclopentyl)ethyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[(1R)-1-(1-phenylcyclopentyl)ethyl]urea
PubChem CID100703457
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[(1R)-1-(1-phenylcyclopentyl)ethyl]urea
SMILESC[C@H](NC(=O)N[C@H](C)C1(c2ccccc2)CCCC1)c1nnnn1C
InChIInChI=1S/C18H26N6O/c1-13(16-21-22-23-24(16)3)19-17(25)20-14(2)18(11-7-8-12-18)15-9-5-4-6-10-15/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H2,19,20,25)/t13-,14+/m0/s1
InChIKeyZSMIWAUJZCXBLJ-UONOGXRCSA-N
XLogP2.47
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[(1R)-1-(1-phenylcyclopentyl)ethyl]urea?
The IUPAC name of 1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[(1R)-1-(1-phenylcyclopentyl)ethyl]urea (CID 100703457) is 1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[(1R)-1-(1-phenylcyclopentyl)ethyl]urea.
What is the SMILES notation for 1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[(1R)-1-(1-phenylcyclopentyl)ethyl]urea?
The canonical SMILES for 1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[(1R)-1-(1-phenylcyclopentyl)ethyl]urea is C[C@H](NC(=O)N[C@H](C)C1(c2ccccc2)CCCC1)c1nnnn1C.
What is the InChIKey of 1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[(1R)-1-(1-phenylcyclopentyl)ethyl]urea?
The InChIKey is ZSMIWAUJZCXBLJ-UONOGXRCSA-N. The full InChI is InChI=1S/C18H26N6O/c1-13(16-21-22-23-24(16)3)19-17(25)20-14(2)18(11-7-8-12-18)15-9-5-4-6-10-15/h4-6,9-10,13-14H,7-8,11-12H2,1-3H3,(H2,19,20,25)/t13-,14+/m0/s1.
What are the key properties of 1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[(1R)-1-(1-phenylcyclopentyl)ethyl]urea?
1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[(1R)-1-(1-phenylcyclopentyl)ethyl]urea has a molecular weight of 342.45 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-3-[(1R)-1-(1-phenylcyclopentyl)ethyl]urea is sourced from PubChem (CID 100703457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).