N-(cyclopropylcarbamoyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C20H19N5O3S2 — CID 41358771

IUPACN-(cyclopropylcarbamoyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1)NC(=O)NC1CC1
InChIInChI=1S/C20H19N5O3S2/c26-17(23-18(27)21-13-6-7-13)12-29-20-25-24-19(30-20)22-14-8-10-16(11-9-14)28-15-4-2-1-3-5-15/h1-5,8-11,13H,6-7,12H2,(H,22,24)(H2,21,23,26,27)
InChIKeyGUNBVZQLHFBOSK-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.15
Rot. Bonds8

About N-(cyclopropylcarbamoyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(cyclopropylcarbamoyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 41358771) has the molecular formula C20H19N5O3S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is N-(cyclopropylcarbamoyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(cyclopropylcarbamoyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID41358771
Molecular FormulaC20H19N5O3S2
Molecular Weight441.54 g/mol
Exact Mass441.09
IUPAC NameN-(cyclopropylcarbamoyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1)NC(=O)NC1CC1
InChIInChI=1S/C20H19N5O3S2/c26-17(23-18(27)21-13-6-7-13)12-29-20-25-24-19(30-20)22-14-8-10-16(11-9-14)28-15-4-2-1-3-5-15/h1-5,8-11,13H,6-7,12H2,(H,22,24)(H2,21,23,26,27)
InChIKeyGUNBVZQLHFBOSK-UHFFFAOYSA-N
XLogP4.15
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-cyclohexyl-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 5132751
N-(cyclohexylcarbamoyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2643647
2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2340264
N-(cyclohexylcarbamoyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2676499
N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 55525163
N-cyclopropyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7561654
N-(3,4-dimethoxyphenyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3613069
tert-butyl 2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 7846293
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 8674413
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cyclohexylmethyl)acetamide
CID 2107152
2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2659146
N-cyclopropyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7378189

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylcarbamoyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(cyclopropylcarbamoyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 41358771) is N-(cyclopropylcarbamoyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(cyclopropylcarbamoyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(cyclopropylcarbamoyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1)NC(=O)NC1CC1.
What is the InChIKey of N-(cyclopropylcarbamoyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is GUNBVZQLHFBOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S2/c26-17(23-18(27)21-13-6-7-13)12-29-20-25-24-19(30-20)22-14-8-10-16(11-9-14)28-15-4-2-1-3-5-15/h1-5,8-11,13H,6-7,12H2,(H,22,24)(H2,21,23,26,27).
What are the key properties of N-(cyclopropylcarbamoyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(cyclopropylcarbamoyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 441.54 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylcarbamoyl)-2-[[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 41358771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).