3-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

C19H27N5OS — CID 109421734

IUPAC3-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1cccnc1OC1CCCC1)N(C)Cc1csc(C)n1
InChIInChI=1S/C19H27N5OS/c1-14-23-16(13-26-14)12-24(3)19(20-2)22-11-15-7-6-10-21-18(15)25-17-8-4-5-9-17/h6-7,10,13,17H,4-5,8-9,11-12H2,1-3H3,(H,20,22)
InChIKeyRXQCMRREDKDZDU-UHFFFAOYSA-N
MW373.53 g/mol
LogP3.38
Rot. Bonds6

About 3-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

3-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109421734) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is 3-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109421734
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name3-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1cccnc1OC1CCCC1)N(C)Cc1csc(C)n1
InChIInChI=1S/C19H27N5OS/c1-14-23-16(13-26-14)12-24(3)19(20-2)22-11-15-7-6-10-21-18(15)25-17-8-4-5-9-17/h6-7,10,13,17H,4-5,8-9,11-12H2,1-3H3,(H,20,22)
InChIKeyRXQCMRREDKDZDU-UHFFFAOYSA-N
XLogP3.38
TPSA62.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109425111
3-[2-(4-cyclopentyloxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424572
1,2-dimethyl-3-[(3-methyl-2-pyridinyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424450
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-quinolin-8-ylethyl)guanidine
CID 109423414
3-[(2,3-dimethoxyphenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422796
3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420864
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109424051
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423416
3-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109425136
1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111869742
1-[(2-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893622
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 109423460

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 3-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109421734) is 3-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is C/N=C(/NCc1cccnc1OC1CCCC1)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is RXQCMRREDKDZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-14-23-16(13-26-14)12-24(3)19(20-2)22-11-15-7-6-10-21-18(15)25-17-8-4-5-9-17/h6-7,10,13,17H,4-5,8-9,11-12H2,1-3H3,(H,20,22).
What are the key properties of 3-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
3-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 373.53 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109421734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).