N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide

C20H23N7OS2 — CID 139565216

IUPACN-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide
SMILESCNc1nnc(CCCCc2nnc(NC(=O)Cc3c(C)[nH]c4ccccc34)s2)s1
InChIInChI=1S/C20H23N7OS2/c1-12-14(13-7-3-4-8-15(13)22-12)11-16(28)23-20-27-25-18(30-20)10-6-5-9-17-24-26-19(21-2)29-17/h3-4,7-8,22H,5-6,9-11H2,1-2H3,(H,21,26)(H,23,27,28)
InChIKeyCLTFFOAHBHOGOL-UHFFFAOYSA-N
MW441.59 g/mol
LogP3.97
Rot. Bonds9

About N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide

N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide (PubChem CID 139565216) has the molecular formula C20H23N7OS2 and a molecular weight of 441.59 g/mol. Its IUPAC name is N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide
PubChem CID139565216
Molecular FormulaC20H23N7OS2
Molecular Weight441.59 g/mol
Exact Mass441.14
IUPAC NameN-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide
SMILESCNc1nnc(CCCCc2nnc(NC(=O)Cc3c(C)[nH]c4ccccc34)s2)s1
InChIInChI=1S/C20H23N7OS2/c1-12-14(13-7-3-4-8-15(13)22-12)11-16(28)23-20-27-25-18(30-20)10-6-5-9-17-24-26-19(21-2)29-17/h3-4,7-8,22H,5-6,9-11H2,1-2H3,(H,21,26)(H,23,27,28)
InChIKeyCLTFFOAHBHOGOL-UHFFFAOYSA-N
XLogP3.97
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1H-indol-3-yl)-N-[5-[4-[5-[[2-(1H-indol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90165468
2-phenyl-N-[5-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982401
2-(2-methyl-1H-indol-3-yl)-N-(5-phenyl-1,3-thiazol-2-yl)acetamide
CID 86979349
2-(2-methyl-1H-indol-3-yl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 23658504
N-(2-hydroxyphenyl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 31984043
2-(2-methyl-1H-indol-3-yl)-N-(6-methyl-2-pyridinyl)acetamide
CID 31903883
ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 74982527
N-[5-[4-(2-benzyl-1H-imidazo[4,5-b]pyridin-6-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 118621010
N-(4-ethyl-1H-pyrazol-5-yl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 115680666
N-[5-[2-[2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 4037183
3-(1H-benzimidazol-2-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide
CID 31039066
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 31902099

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide?
The IUPAC name of N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide (CID 139565216) is N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide.
What is the SMILES notation for N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide?
The canonical SMILES for N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide is CNc1nnc(CCCCc2nnc(NC(=O)Cc3c(C)[nH]c4ccccc34)s2)s1.
What is the InChIKey of N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide?
The InChIKey is CLTFFOAHBHOGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7OS2/c1-12-14(13-7-3-4-8-15(13)22-12)11-16(28)23-20-27-25-18(30-20)10-6-5-9-17-24-26-19(21-2)29-17/h3-4,7-8,22H,5-6,9-11H2,1-2H3,(H,21,26)(H,23,27,28).
What are the key properties of N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide?
N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide has a molecular weight of 441.59 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-(2-methyl-1H-indol-3-yl)acetamide is sourced from PubChem (CID 139565216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).