N-[(1R,2R)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2,3-dihydro-1H-inden-1-yl]-5-methyl-1H-imidazole-4-carboxamide

C22H22BrN5O3S — CID 166392744

IUPACN-[(1R,2R)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2,3-dihydro-1H-inden-1-yl]-5-methyl-1H-imidazole-4-carboxamide
SMILESCc1[nH]cnc1C(=O)N[C@@H]1c2ccccc2C[C@H]1NC(=O)C(C)NC(=O)c1ccc(Br)s1
InChIInChI=1S/C22H22BrN5O3S/c1-11-18(25-10-24-11)22(31)28-19-14-6-4-3-5-13(14)9-15(19)27-20(29)12(2)26-21(30)16-7-8-17(23)32-16/h3-8,10,12,15,19H,9H2,1-2H3,(H,24,25)(H,26,30)(H,27,29)(H,28,31)/t12?,15-,19-/m1/s1
InChIKeyASNJGSUPPMPUPT-BPABVPKJSA-N
MW516.42 g/mol
LogP2.87
Rot. Bonds6

About N-[(1R,2R)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2,3-dihydro-1H-inden-1-yl]-5-methyl-1H-imidazole-4-carboxamide

N-[(1R,2R)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2,3-dihydro-1H-inden-1-yl]-5-methyl-1H-imidazole-4-carboxamide (PubChem CID 166392744) has the molecular formula C22H22BrN5O3S and a molecular weight of 516.42 g/mol. Its IUPAC name is N-[(1R,2R)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2,3-dihydro-1H-inden-1-yl]-5-methyl-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2,3-dihydro-1H-inden-1-yl]-5-methyl-1H-imidazole-4-carboxamide
PubChem CID166392744
Molecular FormulaC22H22BrN5O3S
Molecular Weight516.42 g/mol
Exact Mass515.06
IUPAC NameN-[(1R,2R)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2,3-dihydro-1H-inden-1-yl]-5-methyl-1H-imidazole-4-carboxamide
SMILESCc1[nH]cnc1C(=O)N[C@@H]1c2ccccc2C[C@H]1NC(=O)C(C)NC(=O)c1ccc(Br)s1
InChIInChI=1S/C22H22BrN5O3S/c1-11-18(25-10-24-11)22(31)28-19-14-6-4-3-5-13(14)9-15(19)27-20(29)12(2)26-21(30)16-7-8-17(23)32-16/h3-8,10,12,15,19H,9H2,1-2H3,(H,24,25)(H,26,30)(H,27,29)(H,28,31)/t12?,15-,19-/m1/s1
InChIKeyASNJGSUPPMPUPT-BPABVPKJSA-N
XLogP2.87
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2R)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2,3-dihydro-1H-inden-1-yl]-5-methyl-1H-imidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2,3-dihydro-1H-inden-1-yl]-5-methyl-1H-imidazole-4-carboxamide?
The IUPAC name of N-[(1R,2R)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2,3-dihydro-1H-inden-1-yl]-5-methyl-1H-imidazole-4-carboxamide (CID 166392744) is N-[(1R,2R)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2,3-dihydro-1H-inden-1-yl]-5-methyl-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2,3-dihydro-1H-inden-1-yl]-5-methyl-1H-imidazole-4-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2,3-dihydro-1H-inden-1-yl]-5-methyl-1H-imidazole-4-carboxamide is Cc1[nH]cnc1C(=O)N[C@@H]1c2ccccc2C[C@H]1NC(=O)C(C)NC(=O)c1ccc(Br)s1.
What is the InChIKey of N-[(1R,2R)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2,3-dihydro-1H-inden-1-yl]-5-methyl-1H-imidazole-4-carboxamide?
The InChIKey is ASNJGSUPPMPUPT-BPABVPKJSA-N. The full InChI is InChI=1S/C22H22BrN5O3S/c1-11-18(25-10-24-11)22(31)28-19-14-6-4-3-5-13(14)9-15(19)27-20(29)12(2)26-21(30)16-7-8-17(23)32-16/h3-8,10,12,15,19H,9H2,1-2H3,(H,24,25)(H,26,30)(H,27,29)(H,28,31)/t12?,15-,19-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2,3-dihydro-1H-inden-1-yl]-5-methyl-1H-imidazole-4-carboxamide?
N-[(1R,2R)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2,3-dihydro-1H-inden-1-yl]-5-methyl-1H-imidazole-4-carboxamide has a molecular weight of 516.42 g/mol, XLogP of 2.87, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[2-[(5-bromothiophene-2-carbonyl)amino]propanoylamino]-2,3-dihydro-1H-inden-1-yl]-5-methyl-1H-imidazole-4-carboxamide is sourced from PubChem (CID 166392744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).