2-chloro-N-[2-[5-[[4-(propanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide

C21H20ClN5O3S — CID 17193659

IUPAC2-chloro-N-[2-[5-[[4-(propanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
SMILESCCC(=O)Nc1ccc(C(=O)Nc2nnc(CCNC(=O)c3ccccc3Cl)s2)cc1
InChIInChI=1S/C21H20ClN5O3S/c1-2-17(28)24-14-9-7-13(8-10-14)19(29)25-21-27-26-18(31-21)11-12-23-20(30)15-5-3-4-6-16(15)22/h3-10H,2,11-12H2,1H3,(H,23,30)(H,24,28)(H,25,27,29)
InChIKeyMBGAMMSNIYRZTL-UHFFFAOYSA-N
MW457.94 g/mol
LogP3.76
Rot. Bonds8

About 2-chloro-N-[2-[5-[[4-(propanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide

2-chloro-N-[2-[5-[[4-(propanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide (PubChem CID 17193659) has the molecular formula C21H20ClN5O3S and a molecular weight of 457.94 g/mol. Its IUPAC name is 2-chloro-N-[2-[5-[[4-(propanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[5-[[4-(propanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
PubChem CID17193659
Molecular FormulaC21H20ClN5O3S
Molecular Weight457.94 g/mol
Exact Mass457.10
IUPAC Name2-chloro-N-[2-[5-[[4-(propanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
SMILESCCC(=O)Nc1ccc(C(=O)Nc2nnc(CCNC(=O)c3ccccc3Cl)s2)cc1
InChIInChI=1S/C21H20ClN5O3S/c1-2-17(28)24-14-9-7-13(8-10-14)19(29)25-21-27-26-18(31-21)11-12-23-20(30)15-5-3-4-6-16(15)22/h3-10H,2,11-12H2,1H3,(H,23,30)(H,24,28)(H,25,27,29)
InChIKeyMBGAMMSNIYRZTL-UHFFFAOYSA-N
XLogP3.76
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[2-[5-[(4-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193200
N-[2-[5-[(4-bromobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide
CID 17193064
N-[2-[5-[[3-(butanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide
CID 17193627
N-[2-[5-(butanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide
CID 17193600
N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-2-ethoxybenzamide
CID 17193357
N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]-3,5-dinitrobenzamide
CID 17193084
N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-(propanoylamino)benzamide
CID 17257371
2-chloro-N-[2-[5-[(3-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17193080
2-chloro-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]benzamide
CID 110870261
N-[5-[2-[(2-chlorobenzoyl)amino]ethyl]-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 17193580
N-[2-[5-[(4-benzamidobenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethyl]-3-methoxybenzamide
CID 17193834
2-chloro-N-[2-[5-[[2-[(4-chlorophenyl)methylsulfonyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide
CID 17225302

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[5-[[4-(propanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[5-[[4-(propanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide (CID 17193659) is 2-chloro-N-[2-[5-[[4-(propanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[5-[[4-(propanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[5-[[4-(propanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide is CCC(=O)Nc1ccc(C(=O)Nc2nnc(CCNC(=O)c3ccccc3Cl)s2)cc1.
What is the InChIKey of 2-chloro-N-[2-[5-[[4-(propanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?
The InChIKey is MBGAMMSNIYRZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3S/c1-2-17(28)24-14-9-7-13(8-10-14)19(29)25-21-27-26-18(31-21)11-12-23-20(30)15-5-3-4-6-16(15)22/h3-10H,2,11-12H2,1H3,(H,23,30)(H,24,28)(H,25,27,29).
What are the key properties of 2-chloro-N-[2-[5-[[4-(propanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide?
2-chloro-N-[2-[5-[[4-(propanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide has a molecular weight of 457.94 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[5-[[4-(propanoylamino)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 17193659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).