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

C19H24Cl2N4OS — CID 120648392

IUPACN-(3-aminopropyl)-N-benzyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride
SMILESCc1nc(-c2c[nH]c(C(=O)N(CCCN)Cc3ccccc3)c2)cs1.Cl.Cl
InChIInChI=1S/C19H22N4OS.2ClH/c1-14-22-18(13-25-14)16-10-17(21-11-16)19(24)23(9-5-8-20)12-15-6-3-2-4-7-15;;/h2-4,6-7,10-11,13,21H,5,8-9,12,20H2,1H3;2*1H
InChIKeyRRFHBOYMSOSGHZ-UHFFFAOYSA-N
MW427.40 g/mol
LogP4.28
Rot. Bonds7

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

N-(3-aminopropyl)-N-benzyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride (PubChem CID 120648392) has the molecular formula C19H24Cl2N4OS and a molecular weight of 427.40 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-benzyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-benzyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride
PubChem CID120648392
Molecular FormulaC19H24Cl2N4OS
Molecular Weight427.40 g/mol
Exact Mass426.10
IUPAC NameN-(3-aminopropyl)-N-benzyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride
SMILESCc1nc(-c2c[nH]c(C(=O)N(CCCN)Cc3ccccc3)c2)cs1.Cl.Cl
InChIInChI=1S/C19H22N4OS.2ClH/c1-14-22-18(13-25-14)16-10-17(21-11-16)19(24)23(9-5-8-20)12-15-6-3-2-4-7-15;;/h2-4,6-7,10-11,13,21H,5,8-9,12,20H2,1H3;2*1H
InChIKeyRRFHBOYMSOSGHZ-UHFFFAOYSA-N
XLogP4.28
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-benzyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride?
The IUPAC name of N-(3-aminopropyl)-N-benzyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride (CID 120648392) is N-(3-aminopropyl)-N-benzyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-N-benzyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride?
The canonical SMILES for N-(3-aminopropyl)-N-benzyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride is Cc1nc(-c2c[nH]c(C(=O)N(CCCN)Cc3ccccc3)c2)cs1.Cl.Cl.
What is the InChIKey of N-(3-aminopropyl)-N-benzyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride?
The InChIKey is RRFHBOYMSOSGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS.2ClH/c1-14-22-18(13-25-14)16-10-17(21-11-16)19(24)23(9-5-8-20)12-15-6-3-2-4-7-15;;/h2-4,6-7,10-11,13,21H,5,8-9,12,20H2,1H3;2*1H.
What are the key properties of N-(3-aminopropyl)-N-benzyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride?
N-(3-aminopropyl)-N-benzyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride has a molecular weight of 427.40 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-benzyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120648392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).