2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]benzamide

C20H16ClN5O2S — CID 43045761

IUPAC2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]benzamide
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1nncs1)c1ccccc1Cl
InChIInChI=1S/C20H16ClN5O2S/c21-15-7-3-1-6-14(15)18(27)24-17(19(28)25-20-26-23-11-29-20)9-12-10-22-16-8-4-2-5-13(12)16/h1-8,10-11,17,22H,9H2,(H,24,27)(H,25,26,28)
InChIKeyOCOAXZFOWZXAPP-UHFFFAOYSA-N
MW425.90 g/mol
LogP3.65
Rot. Bonds6

About 2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]benzamide

2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]benzamide (PubChem CID 43045761) has the molecular formula C20H16ClN5O2S and a molecular weight of 425.90 g/mol. Its IUPAC name is 2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]benzamide
PubChem CID43045761
Molecular FormulaC20H16ClN5O2S
Molecular Weight425.90 g/mol
Exact Mass425.07
IUPAC Name2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]benzamide
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1nncs1)c1ccccc1Cl
InChIInChI=1S/C20H16ClN5O2S/c21-15-7-3-1-6-14(15)18(27)24-17(19(28)25-20-26-23-11-29-20)9-12-10-22-16-8-4-2-5-13(12)16/h1-8,10-11,17,22H,9H2,(H,24,27)(H,25,26,28)
InChIKeyOCOAXZFOWZXAPP-UHFFFAOYSA-N
XLogP3.65
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]benzamide
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(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
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N-[1-(2-acetylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-chlorobenzamide
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methyl 4-[[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoate
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CID 24539135
N-[(2S)-1-(benzimidazol-1-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 35983873
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2-chloro-N-[1-[(2,5-dimethylfuran-3-yl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]benzamide (CID 43045761) is 2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]benzamide is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1nncs1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]benzamide?
The InChIKey is OCOAXZFOWZXAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2S/c21-15-7-3-1-6-14(15)18(27)24-17(19(28)25-20-26-23-11-29-20)9-12-10-22-16-8-4-2-5-13(12)16/h1-8,10-11,17,22H,9H2,(H,24,27)(H,25,26,28).
What are the key properties of 2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]benzamide?
2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]benzamide has a molecular weight of 425.90 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]benzamide is sourced from PubChem (CID 43045761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).