N-methyl-N'-[1-[2-(3-methylbut-1-en-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide

C22H27N7O6S — CID 166455671

IUPACN-methyl-N'-[1-[2-(3-methylbut-1-en-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide
SMILESC=C(NC(=O)Cn1cccc(NC(=O)C(CCC(=O)C(=O)NC)NC(=O)c2nncs2)c1=O)C(C)C
InChIInChI=1S/C22H27N7O6S/c1-12(2)13(3)25-17(31)10-29-9-5-6-15(22(29)35)27-18(32)14(7-8-16(30)19(33)23-4)26-20(34)21-28-24-11-36-21/h5-6,9,11-12,14H,3,7-8,10H2,1-2,4H3,(H,23,33)(H,25,31)(H,26,34)(H,27,32)
InChIKeySZKPHWGOATZOSD-UHFFFAOYSA-N
MW517.57 g/mol
LogP-0.18
Rot. Bonds12

About N-methyl-N'-[1-[2-(3-methylbut-1-en-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide

N-methyl-N'-[1-[2-(3-methylbut-1-en-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide (PubChem CID 166455671) has the molecular formula C22H27N7O6S and a molecular weight of 517.57 g/mol. Its IUPAC name is N-methyl-N'-[1-[2-(3-methylbut-1-en-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide.

Molecular Properties

Compound NameN-methyl-N'-[1-[2-(3-methylbut-1-en-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide
PubChem CID166455671
Molecular FormulaC22H27N7O6S
Molecular Weight517.57 g/mol
Exact Mass517.17
IUPAC NameN-methyl-N'-[1-[2-(3-methylbut-1-en-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide
SMILESC=C(NC(=O)Cn1cccc(NC(=O)C(CCC(=O)C(=O)NC)NC(=O)c2nncs2)c1=O)C(C)C
InChIInChI=1S/C22H27N7O6S/c1-12(2)13(3)25-17(31)10-29-9-5-6-15(22(29)35)27-18(32)14(7-8-16(30)19(33)23-4)26-20(34)21-28-24-11-36-21/h5-6,9,11-12,14H,3,7-8,10H2,1-2,4H3,(H,23,33)(H,25,31)(H,26,34)(H,27,32)
InChIKeySZKPHWGOATZOSD-UHFFFAOYSA-N
XLogP-0.18
TPSA181.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.57
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[1-[2-(3-methylbut-1-en-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide?
The IUPAC name of N-methyl-N'-[1-[2-(3-methylbut-1-en-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide (CID 166455671) is N-methyl-N'-[1-[2-(3-methylbut-1-en-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide.
What is the SMILES notation for N-methyl-N'-[1-[2-(3-methylbut-1-en-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide?
The canonical SMILES for N-methyl-N'-[1-[2-(3-methylbut-1-en-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide is C=C(NC(=O)Cn1cccc(NC(=O)C(CCC(=O)C(=O)NC)NC(=O)c2nncs2)c1=O)C(C)C.
What is the InChIKey of N-methyl-N'-[1-[2-(3-methylbut-1-en-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide?
The InChIKey is SZKPHWGOATZOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O6S/c1-12(2)13(3)25-17(31)10-29-9-5-6-15(22(29)35)27-18(32)14(7-8-16(30)19(33)23-4)26-20(34)21-28-24-11-36-21/h5-6,9,11-12,14H,3,7-8,10H2,1-2,4H3,(H,23,33)(H,25,31)(H,26,34)(H,27,32).
What are the key properties of N-methyl-N'-[1-[2-(3-methylbut-1-en-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide?
N-methyl-N'-[1-[2-(3-methylbut-1-en-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide has a molecular weight of 517.57 g/mol, XLogP of -0.18, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[1-[2-(3-methylbut-1-en-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-oxo-5-(1,3,4-thiadiazole-2-carbonylamino)hexanediamide is sourced from PubChem (CID 166455671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).