N-[2-(aminomethyl)cyclohexyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride

C16H24Cl2N4OS — CID 119609703

IUPACN-[2-(aminomethyl)cyclohexyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride
SMILESCc1nc(-c2c[nH]c(C(=O)NC3CCCCC3CN)c2)cs1.Cl.Cl
InChIInChI=1S/C16H22N4OS.2ClH/c1-10-19-15(9-22-10)12-6-14(18-8-12)16(21)20-13-5-3-2-4-11(13)7-17;;/h6,8-9,11,13,18H,2-5,7,17H2,1H3,(H,20,21);2*1H
InChIKeyIMGJZABIZRVYNY-UHFFFAOYSA-N
MW391.37 g/mol
LogP3.54
Rot. Bonds4

About N-[2-(aminomethyl)cyclohexyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride

N-[2-(aminomethyl)cyclohexyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride (PubChem CID 119609703) has the molecular formula C16H24Cl2N4OS and a molecular weight of 391.37 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclohexyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclohexyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride
PubChem CID119609703
Molecular FormulaC16H24Cl2N4OS
Molecular Weight391.37 g/mol
Exact Mass390.10
IUPAC NameN-[2-(aminomethyl)cyclohexyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride
SMILESCc1nc(-c2c[nH]c(C(=O)NC3CCCCC3CN)c2)cs1.Cl.Cl
InChIInChI=1S/C16H22N4OS.2ClH/c1-10-19-15(9-22-10)12-6-14(18-8-12)16(21)20-13-5-3-2-4-11(13)7-17;;/h6,8-9,11,13,18H,2-5,7,17H2,1H3,(H,20,21);2*1H
InChIKeyIMGJZABIZRVYNY-UHFFFAOYSA-N
XLogP3.54
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(aminomethyl)cyclohexyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
CID 119609704
N-(2-amino-2-methylpropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride
CID 119626504
4-(2-methyl-1,3-thiazol-4-yl)-N-pyrrolidin-3-yl-1H-pyrrole-2-carboxamide
CID 119450224
N-(3-aminopropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride
CID 119405470
N-[(2S)-1-aminopropan-2-yl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
CID 120506653
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
CID 94173368
[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone
CID 95306572
3-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]butanoic acid
CID 16779909
[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrol-2-yl]methanone
CID 61410786
N-[2-(aminomethyl)cyclohexyl]-2-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 119611593
N-[2-(aminomethyl)cyclohexyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119610117
N'-benzoyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbohydrazide
CID 35513092

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride?
The IUPAC name of N-[2-(aminomethyl)cyclohexyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride (CID 119609703) is N-[2-(aminomethyl)cyclohexyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[2-(aminomethyl)cyclohexyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[2-(aminomethyl)cyclohexyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride is Cc1nc(-c2c[nH]c(C(=O)NC3CCCCC3CN)c2)cs1.Cl.Cl.
What is the InChIKey of N-[2-(aminomethyl)cyclohexyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride?
The InChIKey is IMGJZABIZRVYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS.2ClH/c1-10-19-15(9-22-10)12-6-14(18-8-12)16(21)20-13-5-3-2-4-11(13)7-17;;/h6,8-9,11,13,18H,2-5,7,17H2,1H3,(H,20,21);2*1H.
What are the key properties of N-[2-(aminomethyl)cyclohexyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride?
N-[2-(aminomethyl)cyclohexyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride has a molecular weight of 391.37 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclohexyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119609703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).