N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide

C16H17N5O2S2 — CID 77085866

IUPACN-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
SMILESCc1nnc(SCCNC(=O)C(C)c2n[nH]c(=O)c3ccccc23)s1
InChIInChI=1S/C16H17N5O2S2/c1-9(13-11-5-3-4-6-12(11)15(23)20-19-13)14(22)17-7-8-24-16-21-18-10(2)25-16/h3-6,9H,7-8H2,1-2H3,(H,17,22)(H,20,23)
InChIKeyBGLRSPOKAURBIW-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.10
Rot. Bonds6

About N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide

N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide (PubChem CID 77085866) has the molecular formula C16H17N5O2S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
PubChem CID77085866
Molecular FormulaC16H17N5O2S2
Molecular Weight375.48 g/mol
Exact Mass375.08
IUPAC NameN-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
SMILESCc1nnc(SCCNC(=O)C(C)c2n[nH]c(=O)c3ccccc23)s1
InChIInChI=1S/C16H17N5O2S2/c1-9(13-11-5-3-4-6-12(11)15(23)20-19-13)14(22)17-7-8-24-16-21-18-10(2)25-16/h3-6,9H,7-8H2,1-2H3,(H,17,22)(H,20,23)
InChIKeyBGLRSPOKAURBIW-UHFFFAOYSA-N
XLogP2.10
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
CID 99955784
(2R)-N-[3-[(5-methyl-2-pyridinyl)amino]propyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
CID 99928932
(2S)-N-[(1-methylimidazol-2-yl)methyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
CID 126430973
(2R)-2-(4-oxo-3H-phthalazin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
CID 124751816
(2S)-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
CID 99933785
N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 70755049
N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
CID 77081831
(2R)-2-chloro-N-[(4-oxo-3H-phthalazin-1-yl)methyl]propanamide
CID 7626374
1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
CID 72875441
1-(furan-2-yl)-N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]ethanamine
CID 55091940
(2S)-N-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-2-pyrazol-1-ylpropanamide
CID 126433936
3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylpropanamide
CID 714643

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide?
The IUPAC name of N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide (CID 77085866) is N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide.
What is the SMILES notation for N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide?
The canonical SMILES for N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide is Cc1nnc(SCCNC(=O)C(C)c2n[nH]c(=O)c3ccccc23)s1.
What is the InChIKey of N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide?
The InChIKey is BGLRSPOKAURBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S2/c1-9(13-11-5-3-4-6-12(11)15(23)20-19-13)14(22)17-7-8-24-16-21-18-10(2)25-16/h3-6,9H,7-8H2,1-2H3,(H,17,22)(H,20,23).
What are the key properties of N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide?
N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide has a molecular weight of 375.48 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide is sourced from PubChem (CID 77085866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).