1-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]-3-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)urea

C20H29N7O4S2 — CID 66999461

IUPAC1-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]-3-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)urea
SMILESCS(=O)(=O)NCc1nsc(NC(=O)Nc2ccc(N3CCOCC3)cc2N2CCCCC2)n1
InChIInChI=1S/C20H29N7O4S2/c1-33(29,30)21-14-18-23-20(32-25-18)24-19(28)22-16-6-5-15(26-9-11-31-12-10-26)13-17(16)27-7-3-2-4-8-27/h5-6,13,21H,2-4,7-12,14H2,1H3,(H2,22,23,24,25,28)
InChIKeyMLTJLFSFOMIXDJ-UHFFFAOYSA-N
MW495.63 g/mol
LogP2.06
Rot. Bonds7

About 1-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]-3-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)urea

1-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]-3-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)urea (PubChem CID 66999461) has the molecular formula C20H29N7O4S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 1-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]-3-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]-3-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)urea
PubChem CID66999461
Molecular FormulaC20H29N7O4S2
Molecular Weight495.63 g/mol
Exact Mass495.17
IUPAC Name1-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]-3-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)urea
SMILESCS(=O)(=O)NCc1nsc(NC(=O)Nc2ccc(N3CCOCC3)cc2N2CCCCC2)n1
InChIInChI=1S/C20H29N7O4S2/c1-33(29,30)21-14-18-23-20(32-25-18)24-19(28)22-16-6-5-15(26-9-11-31-12-10-26)13-17(16)27-7-3-2-4-8-27/h5-6,13,21H,2-4,7-12,14H2,1H3,(H2,22,23,24,25,28)
InChIKeyMLTJLFSFOMIXDJ-UHFFFAOYSA-N
XLogP2.06
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]-3-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)urea?
The IUPAC name of 1-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]-3-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)urea (CID 66999461) is 1-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]-3-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]-3-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)urea?
The canonical SMILES for 1-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]-3-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)urea is CS(=O)(=O)NCc1nsc(NC(=O)Nc2ccc(N3CCOCC3)cc2N2CCCCC2)n1.
What is the InChIKey of 1-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]-3-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)urea?
The InChIKey is MLTJLFSFOMIXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O4S2/c1-33(29,30)21-14-18-23-20(32-25-18)24-19(28)22-16-6-5-15(26-9-11-31-12-10-26)13-17(16)27-7-3-2-4-8-27/h5-6,13,21H,2-4,7-12,14H2,1H3,(H2,22,23,24,25,28).
What are the key properties of 1-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]-3-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)urea?
1-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]-3-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)urea has a molecular weight of 495.63 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methanesulfonamidomethyl)-1,2,4-thiadiazol-5-yl]-3-(4-morpholin-4-yl-2-piperidin-1-ylphenyl)urea is sourced from PubChem (CID 66999461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).