N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]cyclopentanamine

C27H33N5O2S — CID 142522214

IUPACN-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]cyclopentanamine
SMILESCCc1ccc2nc(C(c3ccc(OC)c(OC)c3)n3cc(CCNC4CCCC4)nn3)sc2c1
InChIInChI=1S/C27H33N5O2S/c1-4-18-9-11-22-25(15-18)35-27(29-22)26(19-10-12-23(33-2)24(16-19)34-3)32-17-21(30-31-32)13-14-28-20-7-5-6-8-20/h9-12,15-17,20,26,28H,4-8,13-14H2,1-3H3
InChIKeyRPTGHIXSJPEBOG-UHFFFAOYSA-N
MW491.66 g/mol
LogP5.18
Rot. Bonds10

About N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]cyclopentanamine

N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]cyclopentanamine (PubChem CID 142522214) has the molecular formula C27H33N5O2S and a molecular weight of 491.66 g/mol. Its IUPAC name is N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]cyclopentanamine.

Molecular Properties

Compound NameN-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]cyclopentanamine
PubChem CID142522214
Molecular FormulaC27H33N5O2S
Molecular Weight491.66 g/mol
Exact Mass491.24
IUPAC NameN-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]cyclopentanamine
SMILESCCc1ccc2nc(C(c3ccc(OC)c(OC)c3)n3cc(CCNC4CCCC4)nn3)sc2c1
InChIInChI=1S/C27H33N5O2S/c1-4-18-9-11-22-25(15-18)35-27(29-22)26(19-10-12-23(33-2)24(16-19)34-3)32-17-21(30-31-32)13-14-28-20-7-5-6-8-20/h9-12,15-17,20,26,28H,4-8,13-14H2,1-3H3
InChIKeyRPTGHIXSJPEBOG-UHFFFAOYSA-N
XLogP5.18
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]cyclopentanamine?
The IUPAC name of N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]cyclopentanamine (CID 142522214) is N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]cyclopentanamine.
What is the SMILES notation for N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]cyclopentanamine?
The canonical SMILES for N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]cyclopentanamine is CCc1ccc2nc(C(c3ccc(OC)c(OC)c3)n3cc(CCNC4CCCC4)nn3)sc2c1.
What is the InChIKey of N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]cyclopentanamine?
The InChIKey is RPTGHIXSJPEBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S/c1-4-18-9-11-22-25(15-18)35-27(29-22)26(19-10-12-23(33-2)24(16-19)34-3)32-17-21(30-31-32)13-14-28-20-7-5-6-8-20/h9-12,15-17,20,26,28H,4-8,13-14H2,1-3H3.
What are the key properties of N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]cyclopentanamine?
N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]cyclopentanamine has a molecular weight of 491.66 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]cyclopentanamine is sourced from PubChem (CID 142522214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).