1-[[4-(2-methoxyethylamino)-1,2,5-thiadiazol-3-yl]amino]-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol

C20H31N5O3S — CID 154178373

IUPAC1-[[4-(2-methoxyethylamino)-1,2,5-thiadiazol-3-yl]amino]-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
SMILESCOCCNc1nsnc1NCC(O)COc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C20H31N5O3S/c1-27-11-8-21-19-20(24-29-23-19)22-13-17(26)15-28-18-7-5-6-16(12-18)14-25-9-3-2-4-10-25/h5-7,12,17,26H,2-4,8-11,13-15H2,1H3,(H,21,23)(H,22,24)
InChIKeyYJMNDSUCTVXHFM-UHFFFAOYSA-N
MW421.57 g/mol
LogP2.43
Rot. Bonds12

About 1-[[4-(2-methoxyethylamino)-1,2,5-thiadiazol-3-yl]amino]-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol

1-[[4-(2-methoxyethylamino)-1,2,5-thiadiazol-3-yl]amino]-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol (PubChem CID 154178373) has the molecular formula C20H31N5O3S and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-[[4-(2-methoxyethylamino)-1,2,5-thiadiazol-3-yl]amino]-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[[4-(2-methoxyethylamino)-1,2,5-thiadiazol-3-yl]amino]-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
PubChem CID154178373
Molecular FormulaC20H31N5O3S
Molecular Weight421.57 g/mol
Exact Mass421.21
IUPAC Name1-[[4-(2-methoxyethylamino)-1,2,5-thiadiazol-3-yl]amino]-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
SMILESCOCCNc1nsnc1NCC(O)COc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C20H31N5O3S/c1-27-11-8-21-19-20(24-29-23-19)22-13-17(26)15-28-18-7-5-6-16(12-18)14-25-9-3-2-4-10-25/h5-7,12,17,26H,2-4,8-11,13-15H2,1H3,(H,21,23)(H,22,24)
InChIKeyYJMNDSUCTVXHFM-UHFFFAOYSA-N
XLogP2.43
TPSA91.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[[4-(2-methoxyethylamino)-1,2,5-thiadiazol-3-yl]amino]-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol with MolForge

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Related Compounds

3-N-[3-[3-(azepan-1-ylmethyl)phenoxy]propyl]-4-N-methyl-1,2,5-thiadiazole-3,4-diamine
CID 56974428
(2S)-3-[3-(piperidin-1-ylmethyl)phenoxy]propane-1,2-diol
CID 70943120
(2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol
CID 97274515
(2R)-1-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 143915546
methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate
CID 45205503
1-[(4-amino-1,2,5-thiadiazol-3-yl)amino]-3-[3-[(dimethylamino)methyl]phenoxy]propan-2-ol
CID 154294433
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 72898065
(2R)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97285580
(2S)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97285581
1-(azepan-1-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
CID 72839922
3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine
CID 14625124
1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-propylurea
CID 14514747

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methoxyethylamino)-1,2,5-thiadiazol-3-yl]amino]-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-[[4-(2-methoxyethylamino)-1,2,5-thiadiazol-3-yl]amino]-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol (CID 154178373) is 1-[[4-(2-methoxyethylamino)-1,2,5-thiadiazol-3-yl]amino]-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[[4-(2-methoxyethylamino)-1,2,5-thiadiazol-3-yl]amino]-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[[4-(2-methoxyethylamino)-1,2,5-thiadiazol-3-yl]amino]-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol is COCCNc1nsnc1NCC(O)COc1cccc(CN2CCCCC2)c1.
What is the InChIKey of 1-[[4-(2-methoxyethylamino)-1,2,5-thiadiazol-3-yl]amino]-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol?
The InChIKey is YJMNDSUCTVXHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3S/c1-27-11-8-21-19-20(24-29-23-19)22-13-17(26)15-28-18-7-5-6-16(12-18)14-25-9-3-2-4-10-25/h5-7,12,17,26H,2-4,8-11,13-15H2,1H3,(H,21,23)(H,22,24).
What are the key properties of 1-[[4-(2-methoxyethylamino)-1,2,5-thiadiazol-3-yl]amino]-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol?
1-[[4-(2-methoxyethylamino)-1,2,5-thiadiazol-3-yl]amino]-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol has a molecular weight of 421.57 g/mol, XLogP of 2.43, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methoxyethylamino)-1,2,5-thiadiazol-3-yl]amino]-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 154178373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).