N-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C19H25N5O5S3 — CID 41242768

IUPACN-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(NC[C@@H]2CCCO2)s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C19H25N5O5S3/c25-17(13-30-19-23-22-18(31-19)20-12-15-2-1-9-29-15)21-14-3-5-16(6-4-14)32(26,27)24-7-10-28-11-8-24/h3-6,15H,1-2,7-13H2,(H,20,22)(H,21,25)/t15-/m0/s1
InChIKeyHHHIYYGZSCMBFB-HNNXBMFYSA-N
MW499.64 g/mol
LogP1.88
Rot. Bonds9

About N-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 41242768) has the molecular formula C19H25N5O5S3 and a molecular weight of 499.64 g/mol. Its IUPAC name is N-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID41242768
Molecular FormulaC19H25N5O5S3
Molecular Weight499.64 g/mol
Exact Mass499.10
IUPAC NameN-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(NC[C@@H]2CCCO2)s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C19H25N5O5S3/c25-17(13-30-19-23-22-18(31-19)20-12-15-2-1-9-29-15)21-14-3-5-16(6-4-14)32(26,27)24-7-10-28-11-8-24/h3-6,15H,1-2,7-13H2,(H,20,22)(H,21,25)/t15-/m0/s1
InChIKeyHHHIYYGZSCMBFB-HNNXBMFYSA-N
XLogP1.88
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16517878
2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 27788677
(2R)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 41023074
5-[(3-morpholin-4-ylsulfonylphenyl)methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 41074445
N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9292453
N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9292454
N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 4611533
N-(3-fluoro-4-methylphenyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 51258783
N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 44956601
3-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 51303613
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 36858418
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16517907

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 41242768) is N-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of N-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is HHHIYYGZSCMBFB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N5O5S3/c25-17(13-30-19-23-22-18(31-19)20-12-15-2-1-9-29-15)21-14-3-5-16(6-4-14)32(26,27)24-7-10-28-11-8-24/h3-6,15H,1-2,7-13H2,(H,20,22)(H,21,25)/t15-/m0/s1.
What are the key properties of N-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 499.64 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 41242768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).