2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[5-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide

C21H17N9O3S4 — CID 2208569

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[5-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide
SMILESNc1nnc(SCC(=O)Nc2ccc(-c3nc4cc(NC(=O)CSc5nnc(N)s5)ccc4o3)cc2)s1
InChIInChI=1S/C21H17N9O3S4/c22-18-27-29-20(36-18)34-8-15(31)24-11-3-1-10(2-4-11)17-26-13-7-12(5-6-14(13)33-17)25-16(32)9-35-21-30-28-19(23)37-21/h1-7H,8-9H2,(H2,22,27)(H2,23,28)(H,24,31)(H,25,32)
InChIKeyCZJHQRKOGJNCLY-UHFFFAOYSA-N
MW571.70 g/mol
LogP3.82
Rot. Bonds9

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[5-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[5-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide (PubChem CID 2208569) has the molecular formula C21H17N9O3S4 and a molecular weight of 571.70 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[5-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[5-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide
PubChem CID2208569
Molecular FormulaC21H17N9O3S4
Molecular Weight571.70 g/mol
Exact Mass571.03
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[5-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide
SMILESNc1nnc(SCC(=O)Nc2ccc(-c3nc4cc(NC(=O)CSc5nnc(N)s5)ccc4o3)cc2)s1
InChIInChI=1S/C21H17N9O3S4/c22-18-27-29-20(36-18)34-8-15(31)24-11-3-1-10(2-4-11)17-26-13-7-12(5-6-14(13)33-17)25-16(32)9-35-21-30-28-19(23)37-21/h1-7H,8-9H2,(H2,22,27)(H2,23,28)(H,24,31)(H,25,32)
InChIKeyCZJHQRKOGJNCLY-UHFFFAOYSA-N
XLogP3.82
TPSA187.83 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Related Compounds

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CID 17325114
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[[4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]disulfanyl]phenyl]acetamide
CID 17324841
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenoxy]phenyl]acetamide
CID 17324757
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 628005
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(difluoromethyl)phenyl]acetamide
CID 5217313
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenyl]sulfonylphenyl]acetamide
CID 17324820
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CID 3816476
[2-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]amino]-2-oxoethyl] thiocyanate
CID 91683600
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(diethylamino)phenyl]acetamide
CID 2115070
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
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2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[5-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[5-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide (CID 2208569) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[5-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[5-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[5-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide is Nc1nnc(SCC(=O)Nc2ccc(-c3nc4cc(NC(=O)CSc5nnc(N)s5)ccc4o3)cc2)s1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[5-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide?
The InChIKey is CZJHQRKOGJNCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N9O3S4/c22-18-27-29-20(36-18)34-8-15(31)24-11-3-1-10(2-4-11)17-26-13-7-12(5-6-14(13)33-17)25-16(32)9-35-21-30-28-19(23)37-21/h1-7H,8-9H2,(H2,22,27)(H2,23,28)(H,24,31)(H,25,32).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[5-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[5-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide has a molecular weight of 571.70 g/mol, XLogP of 3.82, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[5-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-1,3-benzoxazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 2208569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).