N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide

C14H15N3O2S2 — CID 65204694

IUPACN-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)NCc1ccc(C#CCO)s1
InChIInChI=1S/C14H15N3O2S2/c1-9(2)12-13(21-17-16-12)14(19)15-8-11-6-5-10(20-11)4-3-7-18/h5-6,9,18H,7-8H2,1-2H3,(H,15,19)
InChIKeyHFNDQLOIHGUFNT-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.00
Rot. Bonds4

About N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide

N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide (PubChem CID 65204694) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide
PubChem CID65204694
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC NameN-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)NCc1ccc(C#CCO)s1
InChIInChI=1S/C14H15N3O2S2/c1-9(2)12-13(21-17-16-12)14(19)15-8-11-6-5-10(20-11)4-3-7-18/h5-6,9,18H,7-8H2,1-2H3,(H,15,19)
InChIKeyHFNDQLOIHGUFNT-UHFFFAOYSA-N
XLogP2.00
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-N-(2-methyl-1-thiophen-2-ylpropyl)thiadiazole-5-carboxamide
CID 45796300
4-methyl-N-{[1-(thiophen-2-yl)cyclopropyl]methyl}-1,2,3-thiadiazole-5-carboxamide
CID 45561519
4-ethyl-N-[(1S)-1-thiophen-2-ylethyl]thiadiazole-5-carboxamide
CID 34651793
N-[(S*)-(cis-3-hydroxycyclobutyl)(2-thienyl)methyl]-4-isopropyl-1,2,3-thiadiazole-5-carboxamide
CID 91786517
N-[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]-4-ethylthiadiazole-5-carboxamide
CID 94094955
N-[[(3R)-1-(4-propylthiadiazole-5-carbonyl)piperidin-3-yl]methyl]thiophene-2-carboxamide
CID 97274746
4-methyl-N-[1-(thiophen-2-yl)propan-2-yl]-1,2,3-thiadiazole-5-carboxamide
CID 45554922
4-propyl-N-(thiophen-3-ylmethyl)-1,2,3-thiadiazole-5-carboxamide
CID 45559688
4-propyl-N-{[1-(thiophen-2-yl)cyclopentyl]methyl}-1,2,3-thiadiazole-5-carboxamide
CID 45559865
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-4-ethylthiadiazole-5-carboxamide
CID 71684893
N-[2-(5-bromothiophen-2-yl)ethyl]-4-ethylthiadiazole-5-carboxamide
CID 29306548
N-[(5-bromothiophen-2-yl)methyl]-4-ethylthiadiazole-5-carboxamide
CID 32778659

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The IUPAC name of N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide (CID 65204694) is N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The canonical SMILES for N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide is CC(C)c1nnsc1C(=O)NCc1ccc(C#CCO)s1.
What is the InChIKey of N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The InChIKey is HFNDQLOIHGUFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-9(2)12-13(21-17-16-12)14(19)15-8-11-6-5-10(20-11)4-3-7-18/h5-6,9,18H,7-8H2,1-2H3,(H,15,19).
What are the key properties of N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide?
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide has a molecular weight of 321.43 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 65204694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).