N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide

C11H13N5O2S2 — CID 77059521

IUPACN-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(=NO)c1csc(NC(=O)c2snnc2C(C)C)n1
InChIInChI=1S/C11H13N5O2S2/c1-5(2)8-9(20-16-14-8)10(17)13-11-12-7(4-19-11)6(3)15-18/h4-5,18H,1-3H3,(H,12,13,17)
InChIKeyLWRAYXDPWDNUSV-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.57
Rot. Bonds4

About N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide

N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide (PubChem CID 77059521) has the molecular formula C11H13N5O2S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide
PubChem CID77059521
Molecular FormulaC11H13N5O2S2
Molecular Weight311.39 g/mol
Exact Mass311.05
IUPAC NameN-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(=NO)c1csc(NC(=O)c2snnc2C(C)C)n1
InChIInChI=1S/C11H13N5O2S2/c1-5(2)8-9(20-16-14-8)10(17)13-11-12-7(4-19-11)6(3)15-18/h4-5,18H,1-3H3,(H,12,13,17)
InChIKeyLWRAYXDPWDNUSV-UHFFFAOYSA-N
XLogP2.57
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-methylthiophene-2-carboxamide
CID 77047051
3,5-dichloro-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77047033
N-(4-acetyl-1,3-thiazol-2-yl)-4-tert-butylthiadiazole-5-carboxamide
CID 65205330
2-hydroxy-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-5-methoxybenzamide
CID 77046806
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 77115184
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 77046786
5-bromo-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 77046617
5-chloro-2-hydroxy-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77046812
3-(dimethylamino)-N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]benzamide
CID 77046838
4-hydroxy-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1,3-thiazol-2-yl]-2-methylbenzamide
CID 107671542
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-1-benzothiophene-3-carboxamide
CID 77046971
4-ethyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)thiadiazole-5-carboxamide
CID 35936393

Frequently Asked Questions

What is the IUPAC name of N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide?
The IUPAC name of N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide (CID 77059521) is N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide?
The canonical SMILES for N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide is CC(=NO)c1csc(NC(=O)c2snnc2C(C)C)n1.
What is the InChIKey of N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide?
The InChIKey is LWRAYXDPWDNUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S2/c1-5(2)8-9(20-16-14-8)10(17)13-11-12-7(4-19-11)6(3)15-18/h4-5,18H,1-3H3,(H,12,13,17).
What are the key properties of N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide?
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide has a molecular weight of 311.39 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 77059521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).