N-(3-aminopropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride

C12H18Cl2N4OS — CID 119405470

IUPACN-(3-aminopropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride
SMILESCc1nc(-c2c[nH]c(C(=O)NCCCN)c2)cs1.Cl.Cl
InChIInChI=1S/C12H16N4OS.2ClH/c1-8-16-11(7-18-8)9-5-10(15-6-9)12(17)14-4-2-3-13;;/h5-7,15H,2-4,13H2,1H3,(H,14,17);2*1H
InChIKeyGSHFUOBOAPLPIO-UHFFFAOYSA-N
MW337.28 g/mol
LogP2.37
Rot. Bonds5

About N-(3-aminopropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride

N-(3-aminopropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride (PubChem CID 119405470) has the molecular formula C12H18Cl2N4OS and a molecular weight of 337.28 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride
PubChem CID119405470
Molecular FormulaC12H18Cl2N4OS
Molecular Weight337.28 g/mol
Exact Mass336.06
IUPAC NameN-(3-aminopropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride
SMILESCc1nc(-c2c[nH]c(C(=O)NCCCN)c2)cs1.Cl.Cl
InChIInChI=1S/C12H16N4OS.2ClH/c1-8-16-11(7-18-8)9-5-10(15-6-9)12(17)14-4-2-3-13;;/h5-7,15H,2-4,13H2,1H3,(H,14,17);2*1H
InChIKeyGSHFUOBOAPLPIO-UHFFFAOYSA-N
XLogP2.37
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-methylpropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride
CID 119626504
N-[(2S)-1-aminopropan-2-yl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
CID 120506653
N-[(1-hydroxycycloheptyl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
CID 111433112
N-(3-aminopropyl)-N-benzyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride
CID 120648392
N'-benzoyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbohydrazide
CID 35513092
N-[(3-hydroxyphenyl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
CID 71137212
N-[2-(aminomethyl)cyclohexyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride
CID 119609703
3-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]butanoic acid
CID 16779909
4-(2-methyl-1,3-thiazol-4-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 35512035
N-[2-(aminomethyl)cyclohexyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
CID 119609704
4-(2-methyl-1,3-thiazol-4-yl)-N-pyrrolidin-3-yl-1H-pyrrole-2-carboxamide
CID 119450224
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
CID 94173368

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride?
The IUPAC name of N-(3-aminopropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride (CID 119405470) is N-(3-aminopropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride?
The canonical SMILES for N-(3-aminopropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride is Cc1nc(-c2c[nH]c(C(=O)NCCCN)c2)cs1.Cl.Cl.
What is the InChIKey of N-(3-aminopropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride?
The InChIKey is GSHFUOBOAPLPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS.2ClH/c1-8-16-11(7-18-8)9-5-10(15-6-9)12(17)14-4-2-3-13;;/h5-7,15H,2-4,13H2,1H3,(H,14,17);2*1H.
What are the key properties of N-(3-aminopropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride?
N-(3-aminopropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride has a molecular weight of 337.28 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119405470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).