N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine

C25H25Cl2N5O2S — CID 66529636

IUPACN-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCOc1cc(CNCCCSc2nnnn2-c2ccccc2)c(Cl)cc1OCc1ccccc1Cl
InChIInChI=1S/C25H25Cl2N5O2S/c1-33-23-14-19(22(27)15-24(23)34-17-18-8-5-6-11-21(18)26)16-28-12-7-13-35-25-29-30-31-32(25)20-9-3-2-4-10-20/h2-6,8-11,14-15,28H,7,12-13,16-17H2,1H3
InChIKeyIFKIHZMKERHWIC-UHFFFAOYSA-N
MW530.48 g/mol
LogP5.83
Rot. Bonds12

About N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine

N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 66529636) has the molecular formula C25H25Cl2N5O2S and a molecular weight of 530.48 g/mol. Its IUPAC name is N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID66529636
Molecular FormulaC25H25Cl2N5O2S
Molecular Weight530.48 g/mol
Exact Mass529.11
IUPAC NameN-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCOc1cc(CNCCCSc2nnnn2-c2ccccc2)c(Cl)cc1OCc1ccccc1Cl
InChIInChI=1S/C25H25Cl2N5O2S/c1-33-23-14-19(22(27)15-24(23)34-17-18-8-5-6-11-21(18)26)16-28-12-7-13-35-25-29-30-31-32(25)20-9-3-2-4-10-20/h2-6,8-11,14-15,28H,7,12-13,16-17H2,1H3
InChIKeyIFKIHZMKERHWIC-UHFFFAOYSA-N
XLogP5.83
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 55.83
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-4,5-dimethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530316
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530014
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66530630
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333564
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66535308
N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66531992
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66529114
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17212523
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333567
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66529610
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724703
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333569

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine (CID 66529636) is N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine is COc1cc(CNCCCSc2nnnn2-c2ccccc2)c(Cl)cc1OCc1ccccc1Cl.
What is the InChIKey of N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is IFKIHZMKERHWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O2S/c1-33-23-14-19(22(27)15-24(23)34-17-18-8-5-6-11-21(18)26)16-28-12-7-13-35-25-29-30-31-32(25)20-9-3-2-4-10-20/h2-6,8-11,14-15,28H,7,12-13,16-17H2,1H3.
What are the key properties of N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 530.48 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 66529636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).