2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide

C16H21N5O4S3 — CID 42973417

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nnc(N)s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C16H21N5O4S3/c1-10-3-4-12(9-13(10)28(23,24)21-5-7-25-8-6-21)18-14(22)11(2)26-16-20-19-15(17)27-16/h3-4,9,11H,5-8H2,1-2H3,(H2,17,19)(H,18,22)
InChIKeyVOUCXCGMKXGWIC-UHFFFAOYSA-N
MW443.58 g/mol
LogP1.57
Rot. Bonds6

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide (PubChem CID 42973417) has the molecular formula C16H21N5O4S3 and a molecular weight of 443.58 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
PubChem CID42973417
Molecular FormulaC16H21N5O4S3
Molecular Weight443.58 g/mol
Exact Mass443.08
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nnc(N)s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C16H21N5O4S3/c1-10-3-4-12(9-13(10)28(23,24)21-5-7-25-8-6-21)18-14(22)11(2)26-16-20-19-15(17)27-16/h3-4,9,11H,5-8H2,1-2H3,(H2,17,19)(H,18,22)
InChIKeyVOUCXCGMKXGWIC-UHFFFAOYSA-N
XLogP1.57
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 2127030
2-(4-chlorophenyl)sulfanyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 42987634
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 40859005
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 98411109
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42975600
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 2102707
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)propanamide
CID 30580924
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2630271
(4-methyl-3-morpholin-4-ylsulfonylphenyl)thiourea
CID 169358512
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 16587832
(2R)-2-acetamido-3-methyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)butanamide
CID 9243660
3-methyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 9183588

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide (CID 42973417) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide is Cc1ccc(NC(=O)C(C)Sc2nnc(N)s2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide?
The InChIKey is VOUCXCGMKXGWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S3/c1-10-3-4-12(9-13(10)28(23,24)21-5-7-25-8-6-21)18-14(22)11(2)26-16-20-19-15(17)27-16/h3-4,9,11H,5-8H2,1-2H3,(H2,17,19)(H,18,22).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide has a molecular weight of 443.58 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 42973417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).