2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(tert-butylcarbamoyl)propanamide

C14H22BrN3O2S — CID 47056093

IUPAC2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(tert-butylcarbamoyl)propanamide
SMILESCC(C(=O)NC(=O)NC(C)(C)C)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C14H22BrN3O2S/c1-9(12(19)16-13(20)17-14(2,3)4)18(5)7-11-6-10(15)8-21-11/h6,8-9H,7H2,1-5H3,(H2,16,17,19,20)
InChIKeyDCPUTEKWDHVLRZ-UHFFFAOYSA-N
MW376.32 g/mol
LogP2.96
Rot. Bonds4

About 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(tert-butylcarbamoyl)propanamide

2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(tert-butylcarbamoyl)propanamide (PubChem CID 47056093) has the molecular formula C14H22BrN3O2S and a molecular weight of 376.32 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(tert-butylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(tert-butylcarbamoyl)propanamide
PubChem CID47056093
Molecular FormulaC14H22BrN3O2S
Molecular Weight376.32 g/mol
Exact Mass375.06
IUPAC Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(tert-butylcarbamoyl)propanamide
SMILESCC(C(=O)NC(=O)NC(C)(C)C)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C14H22BrN3O2S/c1-9(12(19)16-13(20)17-14(2,3)4)18(5)7-11-6-10(15)8-21-11/h6,8-9H,7H2,1-5H3,(H2,16,17,19,20)
InChIKeyDCPUTEKWDHVLRZ-UHFFFAOYSA-N
XLogP2.96
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(tert-butylcarbamoyl)propanamide?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(tert-butylcarbamoyl)propanamide (CID 47056093) is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(tert-butylcarbamoyl)propanamide.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(tert-butylcarbamoyl)propanamide?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(tert-butylcarbamoyl)propanamide is CC(C(=O)NC(=O)NC(C)(C)C)N(C)Cc1cc(Br)cs1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(tert-butylcarbamoyl)propanamide?
The InChIKey is DCPUTEKWDHVLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2S/c1-9(12(19)16-13(20)17-14(2,3)4)18(5)7-11-6-10(15)8-21-11/h6,8-9H,7H2,1-5H3,(H2,16,17,19,20).
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(tert-butylcarbamoyl)propanamide?
2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(tert-butylcarbamoyl)propanamide has a molecular weight of 376.32 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-N-(tert-butylcarbamoyl)propanamide is sourced from PubChem (CID 47056093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).