N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]formamide

C20H20N6OS — CID 144992978

IUPACN-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]formamide
SMILESO=CNc1nnc(CCCCc2cc3cc(Cc4ccccc4)[nH]c3nn2)s1
InChIInChI=1S/C20H20N6OS/c27-13-21-20-26-24-18(28-20)9-5-4-8-16-11-15-12-17(22-19(15)25-23-16)10-14-6-2-1-3-7-14/h1-3,6-7,11-13H,4-5,8-10H2,(H,22,25)(H,21,26,27)
InChIKeyKQXCNUGZYLMURO-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.53
Rot. Bonds9

About N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]formamide

N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]formamide (PubChem CID 144992978) has the molecular formula C20H20N6OS and a molecular weight of 392.49 g/mol. Its IUPAC name is N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]formamide.

Molecular Properties

Compound NameN-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]formamide
PubChem CID144992978
Molecular FormulaC20H20N6OS
Molecular Weight392.49 g/mol
Exact Mass392.14
IUPAC NameN-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]formamide
SMILESO=CNc1nnc(CCCCc2cc3cc(Cc4ccccc4)[nH]c3nn2)s1
InChIInChI=1S/C20H20N6OS/c27-13-21-20-26-24-18(28-20)9-5-4-8-16-11-15-12-17(22-19(15)25-23-16)10-14-6-2-1-3-7-14/h1-3,6-7,11-13H,4-5,8-10H2,(H,22,25)(H,21,26,27)
InChIKeyKQXCNUGZYLMURO-UHFFFAOYSA-N
XLogP3.53
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxy-2-phenylacetamide
CID 118620930
2-[3-(aminomethyl)phenyl]-N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 118620687
tert-butyl N-[[3-[2-[[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]phenyl]methyl]carbamate
CID 118621011
(Z)-2-amino-3-[amino-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]amino]-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 144992935
5-[(Z)-6-amino-7-(2-amino-5-benzyl-1H-pyrrol-3-yl)hept-6-enyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 144992991
N-[5-[5-(6-benzyl-7H-cyclopenta[c]pyridazin-3-yl)pentyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 148877738
N-[5-[(Z)-5-amino-6-(2-amino-5-benzyl-1H-pyrrol-3-yl)hex-5-enyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide;ethane
CID 144993038
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-(5-propyl-1,3,4-thiadiazol-2-yl)formamide
CID 21239238
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-phenyl-N-[6-[4-[5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
CID 74982757
2-methyl-N-[5-[4-[5-[(2-methyl-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide
CID 90165486

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]formamide?
The IUPAC name of N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]formamide (CID 144992978) is N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]formamide.
What is the SMILES notation for N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]formamide?
The canonical SMILES for N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]formamide is O=CNc1nnc(CCCCc2cc3cc(Cc4ccccc4)[nH]c3nn2)s1.
What is the InChIKey of N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]formamide?
The InChIKey is KQXCNUGZYLMURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6OS/c27-13-21-20-26-24-18(28-20)9-5-4-8-16-11-15-12-17(22-19(15)25-23-16)10-14-6-2-1-3-7-14/h1-3,6-7,11-13H,4-5,8-10H2,(H,22,25)(H,21,26,27).
What are the key properties of N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]formamide?
N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]formamide has a molecular weight of 392.49 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(6-benzyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]formamide is sourced from PubChem (CID 144992978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).