N-benzyl-5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazole-2-carboxamide

C17H18N8OS — CID 155547026

IUPACN-benzyl-5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nnc(N[C@@H]2CCN(c3nccnn3)C2)s1
InChIInChI=1S/C17H18N8OS/c26-14(19-10-12-4-2-1-3-5-12)15-22-24-17(27-15)21-13-6-9-25(11-13)16-18-7-8-20-23-16/h1-5,7-8,13H,6,9-11H2,(H,19,26)(H,21,24)/t13-/m1/s1
InChIKeyHCQYGLLIGOJVRM-CYBMUJFWSA-N
MW382.45 g/mol
LogP1.34
Rot. Bonds6

About N-benzyl-5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazole-2-carboxamide

N-benzyl-5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 155547026) has the molecular formula C17H18N8OS and a molecular weight of 382.45 g/mol. Its IUPAC name is N-benzyl-5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazole-2-carboxamide
PubChem CID155547026
Molecular FormulaC17H18N8OS
Molecular Weight382.45 g/mol
Exact Mass382.13
IUPAC NameN-benzyl-5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nnc(N[C@@H]2CCN(c3nccnn3)C2)s1
InChIInChI=1S/C17H18N8OS/c26-14(19-10-12-4-2-1-3-5-12)15-22-24-17(27-15)21-13-6-9-25(11-13)16-18-7-8-20-23-16/h1-5,7-8,13H,6,9-11H2,(H,19,26)(H,21,24)/t13-/m1/s1
InChIKeyHCQYGLLIGOJVRM-CYBMUJFWSA-N
XLogP1.34
TPSA108.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-benzyl-5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazole-2-carboxamide (CID 155547026) is N-benzyl-5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-benzyl-5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazole-2-carboxamide is O=C(NCc1ccccc1)c1nnc(N[C@@H]2CCN(c3nccnn3)C2)s1.
What is the InChIKey of N-benzyl-5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is HCQYGLLIGOJVRM-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18N8OS/c26-14(19-10-12-4-2-1-3-5-12)15-22-24-17(27-15)21-13-6-9-25(11-13)16-18-7-8-20-23-16/h1-5,7-8,13H,6,9-11H2,(H,19,26)(H,21,24)/t13-/m1/s1.
What are the key properties of N-benzyl-5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazole-2-carboxamide?
N-benzyl-5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 382.45 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[[(3R)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 155547026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).