N-[3-[[5-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide

C18H16N6O2S3 — CID 43056653

IUPACN-[3-[[5-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nnc(SCC(=O)C(C#N)c3nc(C)cs3)s2)c1
InChIInChI=1S/C18H16N6O2S3/c1-10-8-27-16(20-10)14(7-19)15(26)9-28-18-24-23-17(29-18)22-13-5-3-4-12(6-13)21-11(2)25/h3-6,8,14H,9H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyQSXJWEMDSBWCDG-UHFFFAOYSA-N
MW444.57 g/mol
LogP3.97
Rot. Bonds8

About N-[3-[[5-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide

N-[3-[[5-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide (PubChem CID 43056653) has the molecular formula C18H16N6O2S3 and a molecular weight of 444.57 g/mol. Its IUPAC name is N-[3-[[5-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[5-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
PubChem CID43056653
Molecular FormulaC18H16N6O2S3
Molecular Weight444.57 g/mol
Exact Mass444.05
IUPAC NameN-[3-[[5-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2nnc(SCC(=O)C(C#N)c3nc(C)cs3)s2)c1
InChIInChI=1S/C18H16N6O2S3/c1-10-8-27-16(20-10)14(7-19)15(26)9-28-18-24-23-17(29-18)22-13-5-3-4-12(6-13)21-11(2)25/h3-6,8,14H,9H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyQSXJWEMDSBWCDG-UHFFFAOYSA-N
XLogP3.97
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R)-4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8023777
(2S)-4-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8023776
4-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 46643824
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
CID 8956962
(2S)-4-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 9059832
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-4-naphthalen-2-ylsulfanyl-3-oxobutanenitrile
CID 8954690
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 55570119
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-oxobutanenitrile
CID 8935687
N-[3-[[5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 55570214
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 46575698
N-[3-[[5-[[4-(2-cyanophenyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 46575696
(2R)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8950549

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[5-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide (CID 43056653) is N-[3-[[5-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[5-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[5-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2nnc(SCC(=O)C(C#N)c3nc(C)cs3)s2)c1.
What is the InChIKey of N-[3-[[5-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?
The InChIKey is QSXJWEMDSBWCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S3/c1-10-8-27-16(20-10)14(7-19)15(26)9-28-18-24-23-17(29-18)22-13-5-3-4-12(6-13)21-11(2)25/h3-6,8,14H,9H2,1-2H3,(H,21,25)(H,22,23).
What are the key properties of N-[3-[[5-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide?
N-[3-[[5-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide has a molecular weight of 444.57 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-[3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 43056653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).