N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide

C12H21N5O2S — CID 77059693

IUPACN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NC(CC)(CC)C(N)=NO
InChIInChI=1S/C12H21N5O2S/c1-4-7-8-9(20-17-15-8)10(18)14-12(5-2,6-3)11(13)16-19/h19H,4-7H2,1-3H3,(H2,13,16)(H,14,18)
InChIKeyQDPRQYSVZLAGCY-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.53
Rot. Bonds7

About N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide

N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide (PubChem CID 77059693) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide
PubChem CID77059693
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC NameN-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NC(CC)(CC)C(N)=NO
InChIInChI=1S/C12H21N5O2S/c1-4-7-8-9(20-17-15-8)10(18)14-12(5-2,6-3)11(13)16-19/h19H,4-7H2,1-3H3,(H2,13,16)(H,14,18)
InChIKeyQDPRQYSVZLAGCY-UHFFFAOYSA-N
XLogP1.53
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[(4-propylthiadiazole-5-carbonyl)amino]propanoic acid
CID 65205844
N-[3-(bromomethyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide
CID 114315365
N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-4-tert-butylthiadiazole-5-carboxamide
CID 77059738
N-(3-amino-3-hydroxyimino-2,2-dimethylpropyl)-4-ethylthiadiazole-5-carboxamide
CID 104873808
N-(2,2-dimethoxyethyl)-4-propylthiadiazole-5-carboxamide
CID 65204874
N-(2-amino-4-fluorophenyl)-4-propylthiadiazole-5-carboxamide
CID 65206200
(2R)-4-amino-4-oxo-2-[(4-propylthiadiazole-5-carbonyl)amino]butanoic acid
CID 114004767
N-(2-amino-5-methoxyphenyl)-4-propylthiadiazole-5-carboxamide
CID 65210587
N'-hydroxy-1-(4-propylthiadiazole-5-carbonyl)pyrrolidine-2-carboximidamide
CID 77059648
3-bromo-N-[3-[(Z)-N'-hydroxycarbamimidoyl]pentan-3-yl]pyridine-2-carboxamide
CID 107525349
N-(4-amino-3-methylphenyl)-4-propylthiadiazole-5-carboxamide
CID 65206399
N-[4-(methylamino)cyclohexyl]-4-propylthiadiazole-5-carboxamide
CID 79110286

Frequently Asked Questions

What is the IUPAC name of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide?
The IUPAC name of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide (CID 77059693) is N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide?
The canonical SMILES for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide is CCCc1nnsc1C(=O)NC(CC)(CC)C(N)=NO.
What is the InChIKey of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide?
The InChIKey is QDPRQYSVZLAGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-4-7-8-9(20-17-15-8)10(18)14-12(5-2,6-3)11(13)16-19/h19H,4-7H2,1-3H3,(H2,13,16)(H,14,18).
What are the key properties of N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide?
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide has a molecular weight of 299.40 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide is sourced from PubChem (CID 77059693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).