N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine

C26H28ClN5O2S — CID 66531543

IUPACN-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
SMILESCCOc1cc(CNCCSc2nnnn2-c2ccccc2)c(Cl)cc1OCc1ccc(C)cc1
InChIInChI=1S/C26H28ClN5O2S/c1-3-33-24-15-21(23(27)16-25(24)34-18-20-11-9-19(2)10-12-20)17-28-13-14-35-26-29-30-31-32(26)22-7-5-4-6-8-22/h4-12,15-16,28H,3,13-14,17-18H2,1-2H3
InChIKeyDCIDKCYLQHUAAL-UHFFFAOYSA-N
MW510.06 g/mol
LogP5.48
Rot. Bonds12

About N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine

N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine (PubChem CID 66531543) has the molecular formula C26H28ClN5O2S and a molecular weight of 510.06 g/mol. Its IUPAC name is N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine.

Molecular Properties

Compound NameN-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
PubChem CID66531543
Molecular FormulaC26H28ClN5O2S
Molecular Weight510.06 g/mol
Exact Mass509.17
IUPAC NameN-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
SMILESCCOc1cc(CNCCSc2nnnn2-c2ccccc2)c(Cl)cc1OCc1ccc(C)cc1
InChIInChI=1S/C26H28ClN5O2S/c1-3-33-24-15-21(23(27)16-25(24)34-18-20-11-9-19(2)10-12-20)17-28-13-14-35-26-29-30-31-32(26)22-7-5-4-6-8-22/h4-12,15-16,28H,3,13-14,17-18H2,1-2H3
InChIKeyDCIDKCYLQHUAAL-UHFFFAOYSA-N
XLogP5.48
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.06
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530630
N-[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 66532248
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 66531637
N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66531992
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724722
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333247
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724771
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 66534474
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17158638
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 35698041
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333274
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530316

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The IUPAC name of N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine (CID 66531543) is N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine.
What is the SMILES notation for N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The canonical SMILES for N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine is CCOc1cc(CNCCSc2nnnn2-c2ccccc2)c(Cl)cc1OCc1ccc(C)cc1.
What is the InChIKey of N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
The InChIKey is DCIDKCYLQHUAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O2S/c1-3-33-24-15-21(23(27)16-25(24)34-18-20-11-9-19(2)10-12-20)17-28-13-14-35-26-29-30-31-32(26)22-7-5-4-6-8-22/h4-12,15-16,28H,3,13-14,17-18H2,1-2H3.
What are the key properties of N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine?
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine has a molecular weight of 510.06 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine is sourced from PubChem (CID 66531543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).