N-(5-chloro-2-methoxyphenyl)sulfanyl-N,5-dimethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine

C18H18ClN5O2S — CID 135171450

IUPACN-(5-chloro-2-methoxyphenyl)sulfanyl-N,5-dimethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine
SMILESCOc1ccc(Cl)cc1SN(C)c1cnc2c(c1)-c1nnc(C)n1CCO2
InChIInChI=1S/C18H18ClN5O2S/c1-11-21-22-17-14-9-13(10-20-18(14)26-7-6-24(11)17)23(2)27-16-8-12(19)4-5-15(16)25-3/h4-5,8-10H,6-7H2,1-3H3
InChIKeyRZKVDHZOHBUSAO-UHFFFAOYSA-N
MW403.90 g/mol
LogP3.85
Rot. Bonds4

About N-(5-chloro-2-methoxyphenyl)sulfanyl-N,5-dimethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine

N-(5-chloro-2-methoxyphenyl)sulfanyl-N,5-dimethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine (PubChem CID 135171450) has the molecular formula C18H18ClN5O2S and a molecular weight of 403.90 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)sulfanyl-N,5-dimethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)sulfanyl-N,5-dimethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine
PubChem CID135171450
Molecular FormulaC18H18ClN5O2S
Molecular Weight403.90 g/mol
Exact Mass403.09
IUPAC NameN-(5-chloro-2-methoxyphenyl)sulfanyl-N,5-dimethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine
SMILESCOc1ccc(Cl)cc1SN(C)c1cnc2c(c1)-c1nnc(C)n1CCO2
InChIInChI=1S/C18H18ClN5O2S/c1-11-21-22-17-14-9-13(10-20-18(14)26-7-6-24(11)17)23(2)27-16-8-12(19)4-5-15(16)25-3/h4-5,8-10H,6-7H2,1-3H3
InChIKeyRZKVDHZOHBUSAO-UHFFFAOYSA-N
XLogP3.85
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.90
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)sulfanyl-N,5-dimethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)sulfanyl-N,5-dimethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine (CID 135171450) is N-(5-chloro-2-methoxyphenyl)sulfanyl-N,5-dimethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)sulfanyl-N,5-dimethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)sulfanyl-N,5-dimethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine is COc1ccc(Cl)cc1SN(C)c1cnc2c(c1)-c1nnc(C)n1CCO2.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)sulfanyl-N,5-dimethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine?
The InChIKey is RZKVDHZOHBUSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2S/c1-11-21-22-17-14-9-13(10-20-18(14)26-7-6-24(11)17)23(2)27-16-8-12(19)4-5-15(16)25-3/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of N-(5-chloro-2-methoxyphenyl)sulfanyl-N,5-dimethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine?
N-(5-chloro-2-methoxyphenyl)sulfanyl-N,5-dimethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine has a molecular weight of 403.90 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)sulfanyl-N,5-dimethyl-9-oxa-3,4,6,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-13-amine is sourced from PubChem (CID 135171450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).