5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C20H26N4O3S — CID 138997250

IUPAC5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(CN3CCOC4(CCCOC4)C3)s2)cc1
InChIInChI=1S/C20H26N4O3S/c1-15-3-5-16(6-4-15)11-21-18(25)19-23-22-17(28-19)12-24-8-10-27-20(13-24)7-2-9-26-14-20/h3-6H,2,7-14H2,1H3,(H,21,25)
InChIKeyHDQKGDGBGWTCHO-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.16
Rot. Bonds5

About 5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 138997250) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID138997250
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)c2nnc(CN3CCOC4(CCCOC4)C3)s2)cc1
InChIInChI=1S/C20H26N4O3S/c1-15-3-5-16(6-4-15)11-21-18(25)19-23-22-17(28-19)12-24-8-10-27-20(13-24)7-2-9-26-14-20/h3-6H,2,7-14H2,1H3,(H,21,25)
InChIKeyHDQKGDGBGWTCHO-UHFFFAOYSA-N
XLogP2.16
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-fluorophenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 138997244
N-[(4-methylphenyl)methyl]-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944660
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944626
N-[(4-methylphenyl)methyl]-5-[[4-[2-[(R)-methylsulfinyl]ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 96522107
5-[[4-(methylcarbamoyl)piperidin-1-yl]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 37224819
5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 51126057
9-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-[(4-methylphenyl)methyl]-2,6-dioxa-9-azaspiro[4.5]decane-3-carboxamide
CID 155880236
N-[(4-fluorophenyl)methyl]-5-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34191557
5-[[benzyl(methyl)amino]methyl]-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 34944645
4-methyl-N-[[7-[(4-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]benzamide
CID 131669555
N-[(4-fluorophenyl)methyl]-5-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30869666
N-[(4-methylphenyl)methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxamide
CID 128783740

Frequently Asked Questions

What is the IUPAC name of 5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 138997250) is 5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(CNC(=O)c2nnc(CN3CCOC4(CCCOC4)C3)s2)cc1.
What is the InChIKey of 5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is HDQKGDGBGWTCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-15-3-5-16(6-4-15)11-21-18(25)19-23-22-17(28-19)12-24-8-10-27-20(13-24)7-2-9-26-14-20/h3-6H,2,7-14H2,1H3,(H,21,25).
What are the key properties of 5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,8-dioxa-4-azaspiro[5.5]undecan-4-ylmethyl)-N-[(4-methylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 138997250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).